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COMGENEX-ZINC04913262

 MMsINC code: MMs01167636
Type: Neutral
Formula: C23H25N3O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)c1ccc(cc1)CCCC)-c1ccccc1
InChI:   InChI=1/C23H25N3O2/c1-2-3-8-17-12-14-19(15-13-17)23(27)26-16-7-11-20(26)22-24-21(25-28-22)18-9-5-4-6-10-18/h4-6,9-10,12-15,20H,2-3,7-8,11,16H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -7.56373  SlogP: 5.15197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410113  Sterimol/B1: 3.11067  Sterimol/B2: 3.9902  Sterimol/B3: 4.17818
  Sterimol/B4: 6.06747  Sterimol/L: 22.1034 
 
 Surface and Volume Properties
  Accessible surface: 692.882  Positive charged surface: 435.555  Negative charged surface: 257.327  Volume: 377.625
  Hydrophobic surface: 601.218  Hydrophilic surface: 91.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.