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PUBCHEM-ZINC05962993

 MMsINC code: MMs03463334
Type: Neutral
Formula: C24H31N5O2
SMILES:   OCc1cc2[nH]c(cc2cc1)C(=O)N1CCC(N(C)c2ncccc2NC(C)C)CC1
InChI:   InChI=1/C24H31N5O2/c1-16(2)26-20-5-4-10-25-23(20)28(3)19-8-11-29(12-9-19)24(31)22-14-18-7-6-17(15-30)13-21(18)27-22/h4-7,10,13-14,16,19,26-27,30H,8-9,11-12,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.545 g/mol  logS: -3.41699  SlogP: 3.8829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145944  Sterimol/B1: 2.02045  Sterimol/B2: 2.65936  Sterimol/B3: 8.24625
  Sterimol/B4: 9.13039  Sterimol/L: 15.9495 
 
 Surface and Volume Properties
  Accessible surface: 707.254  Positive charged surface: 507.918  Negative charged surface: 193.935  Volume: 418.25
  Hydrophobic surface: 560.814  Hydrophilic surface: 146.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.