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COMGENEX-ZINC04506703

 MMsINC code: MMs01142830
Type: Neutral
Formula: C23H28N4O3
SMILES:   O=C1N(CCOC)C(=Nc2c1cccc2)C(NC(=O)Nc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C23H28N4O3/c1-15(2)17-9-11-18(12-10-17)25-23(29)24-16(3)21-26-20-8-6-5-7-19(20)22(28)27(21)13-14-30-4/h5-12,15-16H,13-14H2,1-4H3,(H2,24,25,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -5.89732  SlogP: 4.1524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569556  Sterimol/B1: 2.31981  Sterimol/B2: 5.13445  Sterimol/B3: 5.88914
  Sterimol/B4: 6.2447  Sterimol/L: 20.2577 
 
 Surface and Volume Properties
  Accessible surface: 719.848  Positive charged surface: 496.604  Negative charged surface: 223.244  Volume: 407.125
  Hydrophobic surface: 580.166  Hydrophilic surface: 139.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.