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COMGENEX-ZINC04754316

 MMsINC code: MMs01158057
Type: Neutral
Formula: C23H29N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NC(C(C)C)C)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C23H29N3O2/c1-15(2)17(4)25-22(27)13-20(18-9-6-10-19(12-18)28-5)21-14-24-23-16(3)8-7-11-26(21)23/h6-12,14-15,17,20H,13H2,1-5H3,(H,25,27)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -3.62591  SlogP: 4.462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119163  Sterimol/B1: 2.36973  Sterimol/B2: 3.65934  Sterimol/B3: 5.47764
  Sterimol/B4: 11.506  Sterimol/L: 16.9987 
 
 Surface and Volume Properties
  Accessible surface: 683.841  Positive charged surface: 464.374  Negative charged surface: 219.467  Volume: 392.625
  Hydrophobic surface: 578.142  Hydrophilic surface: 105.699
 
 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.