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COMGENEX-ZINC06874469

 MMsINC code: MMs01221062
Type: Neutral
Formula: C24H27N3O3
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1)c1ccccc1C
InChI:   InChI=1/C24H27N3O3/c1-17-9-5-6-12-19(17)20-16-22(30-26-20)23(28)25-21(15-18-10-3-2-4-11-18)24(29)27-13-7-8-14-27/h2-6,9-12,21-22H,7-8,13-16H2,1H3,(H,25,28)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.04292  SlogP: 2.83789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118702  Sterimol/B1: 2.41242  Sterimol/B2: 2.55196  Sterimol/B3: 5.71964
  Sterimol/B4: 8.55683  Sterimol/L: 17.2234 
 
 Surface and Volume Properties
  Accessible surface: 661.725  Positive charged surface: 415.117  Negative charged surface: 246.609  Volume: 401.25
  Hydrophobic surface: 569.336  Hydrophilic surface: 92.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.