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CHEMDIV-ZINC04793218

 MMsINC code: MMs00956778
Type: Ionized
Formula: C29H37N4O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCC[NH+]1CCC(CC1)C)c1c2c(n(c1)C)
cccc2
InChI:   InChI=1/C29H36N4O2/c1-20-13-17-33(18-14-20)16-8-15-30-28(34)26-22-10-4-5-11-23(22)29(35)32(3)27(26)24-19-31(2)25-12-7-6-9-21(24)25/h4-7,9-12,19-20,26-27H,8,13-18H2,1-3H3,(H,30,34)/p+1/t26-,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.641 g/mol  logS: -4.95247  SlogP: 3.3646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870009  Sterimol/B1: 4.15003  Sterimol/B2: 4.88142  Sterimol/B3: 6.3057
  Sterimol/B4: 7.73108  Sterimol/L: 19.9589 
 
 Surface and Volume Properties
  Accessible surface: 810.456  Positive charged surface: 594.933  Negative charged surface: 213.959  Volume: 491
  Hydrophobic surface: 706.536  Hydrophilic surface: 103.92
 
 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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00956777
CHEMDIV-ZINC04793218