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COMGENEX-ZINC04630660

 MMsINC code: MMs01152782
Type: Neutral
Formula: C24H29N3O3
SMILES:   O1C(CN(CC1C)C(=O)c1cc(NC2N(CCC)C(=O)c3c2cccc3)ccc1)C
InChI:   InChI=1/C24H29N3O3/c1-4-12-27-22(20-10-5-6-11-21(20)24(27)29)25-19-9-7-8-18(13-19)23(28)26-14-16(2)30-17(3)15-26/h5-11,13,16-17,22,25H,4,12,14-15H2,1-3H3/t16-,17+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.53397  SlogP: 4.008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118213  Sterimol/B1: 1.969  Sterimol/B2: 2.31139  Sterimol/B3: 6.86316
  Sterimol/B4: 10.4037  Sterimol/L: 16.7937 
 
 Surface and Volume Properties
  Accessible surface: 695.626  Positive charged surface: 454.875  Negative charged surface: 240.751  Volume: 405.75
  Hydrophobic surface: 540.311  Hydrophilic surface: 155.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.