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COMGENEX-ZINC04796887

 MMsINC code: MMs01162279
Type: Neutral
Formula: C23H30N4O3
SMILES:   O1C(CN(CC1C)c1nc(nc2c1CN(CC2)C(=O)Cc1ccc(OC)cc1)C)C
InChI:   InChI=1/C23H30N4O3/c1-15-12-27(13-16(2)30-15)23-20-14-26(10-9-21(20)24-17(3)25-23)22(28)11-18-5-7-19(29-4)8-6-18/h5-8,15-16H,9-14H2,1-4H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -3.72128  SlogP: 2.80096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107107  Sterimol/B1: 2.51379  Sterimol/B2: 3.00686  Sterimol/B3: 5.81325
  Sterimol/B4: 9.64196  Sterimol/L: 17.8812 
 
 Surface and Volume Properties
  Accessible surface: 712.852  Positive charged surface: 533.229  Negative charged surface: 179.623  Volume: 404.5
  Hydrophobic surface: 591.401  Hydrophilic surface: 121.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.