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IBS-ZINC02452970

 MMsINC code: MMs01868764
Type: Neutral
Formula: C24H23N3O3
SMILES:   O=C1Nc2c(cccc2)C12N1C(C3C2C(=O)N(c2c(cccc2C)C)C3=O)CCC1
InChI:   InChI=1/C24H23N3O3/c1-13-7-5-8-14(2)20(13)27-21(28)18-17-11-6-12-26(17)24(19(18)22(27)29)15-9-3-4-10-16(15)25-23(24)30/h3-5,7-10,17-19H,6,11-12H2,1-2H3,(H,25,30)/t17-,18+,19-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.56897  SlogP: 3.04614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225201  Sterimol/B1: 2.19604  Sterimol/B2: 2.33932  Sterimol/B3: 6.86686
  Sterimol/B4: 6.90469  Sterimol/L: 16.3224 
 
 Surface and Volume Properties
  Accessible surface: 568.352  Positive charged surface: 337.168  Negative charged surface: 231.183  Volume: 365.25
  Hydrophobic surface: 480.694  Hydrophilic surface: 87.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.