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CHEMDIV-ZINC04793669

 MMsINC code: MMs00956966
Type: Ionized
Formula: C32H35N4O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCC[NH+]1CCc2c(C1)cccc2)c1c2c(n(
c1)C)cccc2
InChI:   InChI=1/C32H34N4O2/c1-34-21-27(24-12-7-8-15-28(24)34)30-29(25-13-5-6-14-26(25)32(38)35(30)2)31(37)33-17-9-18-36-19-16-22-10-3-4-11-23(22)20-36/h3-8,10-15,21,29-30H,9,16-20H2,1-2H3,(H,33,37)/p+1/t29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.658 g/mol  logS: -5.63487  SlogP: 3.95737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106554  Sterimol/B1: 2.17931  Sterimol/B2: 3.47443  Sterimol/B3: 6.0912
  Sterimol/B4: 11.8807  Sterimol/L: 20.2246 
 
 Surface and Volume Properties
  Accessible surface: 838.747  Positive charged surface: 575.472  Negative charged surface: 262.092  Volume: 515.875
  Hydrophobic surface: 757.649  Hydrophilic surface: 81.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00956965
CHEMDIV-ZINC04793669