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PUBCHEM-ZINC03688979

 MMsINC code: MMs03042834
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1c2ncccc2c(cc1)-c1[nH]c2c(c1CCCCN)c(ccc2C)C(O)=O
InChI:   InChI=1/C24H25N3O3/c1-14-8-9-18(24(28)29)20-17(6-3-4-12-25)22(27-21(14)20)16-10-11-19(30-2)23-15(16)7-5-13-26-23/h5,7-11,13,27H,3-4,6,12,25H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.96868  SlogP: 4.67969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24991  Sterimol/B1: 2.03121  Sterimol/B2: 2.69391  Sterimol/B3: 6.93655
  Sterimol/B4: 11.9748  Sterimol/L: 15.8591 
 
 Surface and Volume Properties
  Accessible surface: 680.264  Positive charged surface: 488.683  Negative charged surface: 185.077  Volume: 392
  Hydrophobic surface: 503.424  Hydrophilic surface: 176.84
 
 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.