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CHEMBRIDGE-ZINC04989605

 MMsINC code: MMs00821896
Type: Neutral
Formula: C27H28N4
SMILES:   n1c(nc2c(cccc2)c1N\N=C(\C)/c1ccc(cc1)CCCC)-c1ccc(cc1)C
InChI:   InChI=1/C27H28N4/c1-4-5-8-21-13-17-22(18-14-21)20(3)30-31-27-24-9-6-7-10-25(24)28-26(29-27)23-15-11-19(2)12-16-23/h6-7,9-18H,4-5,8H2,1-3H3,(H,28,29,31)/b30-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.549 g/mol  logS: -9.55303  SlogP: 6.78389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228062  Sterimol/B1: 2.04964  Sterimol/B2: 4.61618  Sterimol/B3: 6.90036
  Sterimol/B4: 7.93848  Sterimol/L: 19.8972 
 
 Surface and Volume Properties
  Accessible surface: 780.367  Positive charged surface: 454.989  Negative charged surface: 312.402  Volume: 428.75
  Hydrophobic surface: 696.781  Hydrophilic surface: 83.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.