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COMGENEX-ZINC06688418

 MMsINC code: MMs01183375
Type: Neutral
Formula: C26H27N5O
SMILES:   O=C(N(Cc1n(c2c(c1)cccc2)C)CCc1c2c([nH]c1)cccc2)c1nn(C)c(c1)C
InChI:   InChI=1/C26H27N5O/c1-18-14-24(28-30(18)3)26(32)31(13-12-20-16-27-23-10-6-5-9-22(20)23)17-21-15-19-8-4-7-11-25(19)29(21)2/h4-11,14-16,27H,12-13,17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.536 g/mol  logS: -4.44538  SlogP: 5.57139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108404  Sterimol/B1: 2.35063  Sterimol/B2: 3.19783  Sterimol/B3: 4.88729
  Sterimol/B4: 12.4878  Sterimol/L: 16.3704 
 
 Surface and Volume Properties
  Accessible surface: 710.863  Positive charged surface: 447.318  Negative charged surface: 254.514  Volume: 426.125
  Hydrophobic surface: 618.063  Hydrophilic surface: 92.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.