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PUBCHEM-ZINC02042660

 MMsINC code: MMs02863684
Type: Neutral
Formula: C24H31N3O
SMILES:   O(c1cc2c(nccc2NC(CCCN(CC)CC)C)cc1)c1ccccc1
InChI:   InChI=1/C24H31N3O/c1-4-27(5-2)17-9-10-19(3)26-24-15-16-25-23-14-13-21(18-22(23)24)28-20-11-7-6-8-12-20/h6-8,11-16,18-19H,4-5,9-10,17H2,1-3H3,(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.532 g/mol  logS: -4.83565  SlogP: 5.9495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195401  Sterimol/B1: 3.04912  Sterimol/B2: 5.15132  Sterimol/B3: 6.31983
  Sterimol/B4: 8.58928  Sterimol/L: 14.2885 
 
 Surface and Volume Properties
  Accessible surface: 701.213  Positive charged surface: 485.193  Negative charged surface: 212.021  Volume: 402.625
  Hydrophobic surface: 612.107  Hydrophilic surface: 89.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02863685
PUBCHEM-ZINC02042660