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PUBCHEM-ZINC03685994

 MMsINC code: MMs03041368
Type: Neutral
Formula: C28H35N3O
SMILES:   O(CC)c1c2nc(ccc2c(cc1)-c1[nH]c2c(cc(cc2)CCCC)c1CCCCN)C
InChI:   InChI=1/C28H35N3O/c1-4-6-9-20-12-15-25-24(18-20)21(10-7-8-17-29)27(31-25)22-14-16-26(32-5-2)28-23(22)13-11-19(3)30-28/h11-16,18,31H,4-10,17,29H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.608 g/mol  logS: -7.49899  SlogP: 6.71416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145251  Sterimol/B1: 3.90039  Sterimol/B2: 6.20091  Sterimol/B3: 6.83613
  Sterimol/B4: 7.04807  Sterimol/L: 20.7216 
 
 Surface and Volume Properties
  Accessible surface: 814.348  Positive charged surface: 592.419  Negative charged surface: 214.943  Volume: 458.125
  Hydrophobic surface: 658.991  Hydrophilic surface: 155.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03041369
PUBCHEM-ZINC03685994