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COMGENEX-ZINC06872531

 MMsINC code: MMs01219445
Type: Neutral
Formula: C23H27N3O3
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)NC(C)C)c1ccccc1C
InChI:   InChI=1/C23H27N3O3/c1-15(2)24-22(27)20(13-17-10-5-4-6-11-17)25-23(28)21-14-19(26-29-21)18-12-8-7-9-16(18)3/h4-12,15,20-21H,13-14H2,1-3H3,(H,24,27)(H,25,28)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.25095  SlogP: 2.74009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911048  Sterimol/B1: 2.29232  Sterimol/B2: 6.20063  Sterimol/B3: 6.90821
  Sterimol/B4: 7.21126  Sterimol/L: 16.6781 
 
 Surface and Volume Properties
  Accessible surface: 706.927  Positive charged surface: 424.96  Negative charged surface: 281.967  Volume: 393.375
  Hydrophobic surface: 573.988  Hydrophilic surface: 132.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.