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IBS-ZINC02418503

 MMsINC code: MMs01857630
Type: Neutral
Formula: C24H23N3O3
SMILES:   O=C1Nc2c(cc(cc2)C)C12N1C(C3C2C(=O)N(C3=O)c2ccc(cc2)C)CCC1
InChI:   InChI=1/C24H23N3O3/c1-13-5-8-15(9-6-13)27-21(28)19-18-4-3-11-26(18)24(20(19)22(27)29)16-12-14(2)7-10-17(16)25-23(24)30/h5-10,12,18-20H,3-4,11H2,1-2H3,(H,25,30)/t18-,19+,20-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.19587  SlogP: 3.04614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104992  Sterimol/B1: 3.6477  Sterimol/B2: 4.06131  Sterimol/B3: 5.06449
  Sterimol/B4: 5.71439  Sterimol/L: 17.6906 
 
 Surface and Volume Properties
  Accessible surface: 607.132  Positive charged surface: 377.11  Negative charged surface: 230.022  Volume: 372.25
  Hydrophobic surface: 506.681  Hydrophilic surface: 100.451
 
 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.