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CHEMDIV-ZINC04793656

 MMsINC code: MMs00956958
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8104 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: 0.090022  Sterimol/B1: 3.60707  Sterimol/B2: 4.41673  Sterimol/B3: 6.67542
  Sterimol/B4: 8.78276  Sterimol/L: 20.0362 
 
 Surface and Volume Properties
  Accessible surface: 837.624  Positive charged surface: 578.822  Negative charged surface: 258.227  Volume: 518
  Hydrophobic surface: 753.107  Hydrophilic surface: 84.517
 
 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:


MMs00956957
CHEMDIV-ZINC04793656