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COMGENEX-ZINC04527031

 MMsINC code: MMs01145136
Type: Neutral
Formula: C23H26N4O2
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)Nc1ccc(cc1)CC)-c1ccc(cc1)C
InChI:   InChI=1/C23H26N4O2/c1-3-17-9-13-19(14-10-17)24-23(28)27-15-5-4-6-20(27)22-25-21(26-29-22)18-11-7-16(2)8-12-18/h7-14,20H,3-6,15H2,1-2H3,(H,24,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -7.10616  SlogP: 5.46199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06905  Sterimol/B1: 2.54629  Sterimol/B2: 3.00823  Sterimol/B3: 4.37354
  Sterimol/B4: 13.3184  Sterimol/L: 15.9487 
 
 Surface and Volume Properties
  Accessible surface: 699.134  Positive charged surface: 455.449  Negative charged surface: 243.686  Volume: 387.125
  Hydrophobic surface: 620.053  Hydrophilic surface: 79.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.