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PUBCHEM-ZINC06814719

 MMsINC code: MMs03865247
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1c2nc(ccc2c(cc1)-c1[nH]c2c(cc(cc2)C(O)=O)c1CCCCN)C
InChI:   InChI=1/C24H25N3O3/c1-14-6-8-18-17(9-11-21(30-2)23(18)26-14)22-16(5-3-4-12-25)19-13-15(24(28)29)7-10-20(19)27-22/h6-11,13,27H,3-5,12,25H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.1216  SlogP: 4.67969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25942  Sterimol/B1: 2.39038  Sterimol/B2: 3.85884  Sterimol/B3: 8.35121
  Sterimol/B4: 9.21633  Sterimol/L: 17.7159 
 
 Surface and Volume Properties
  Accessible surface: 703.042  Positive charged surface: 492.823  Negative charged surface: 203.576  Volume: 394.125
  Hydrophobic surface: 495.687  Hydrophilic surface: 207.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.