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ASINEX-ZINC00891801

 MMsINC code: MMs00209872
Type: Neutral
Formula: C27H25N5O2
SMILES:   O=C(N1CCCCC1)c1ccc(Nc2nnc(c3c2cccc3)-c2ccc(cc2)C(=O)N)cc1
InChI:   InChI=1/C27H25N5O2/c28-25(33)19-10-8-18(9-11-19)24-22-6-2-3-7-23(22)26(31-30-24)29-21-14-12-20(13-15-21)27(34)32-16-4-1-5-17-32/h2-3,6-15H,1,4-5,16-17H2,(H2,28,33)(H,29,31)

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Potential Energy
Epot(MMFF94)=174.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.53 g/mol  logS: -7.37061  SlogP: 4.7654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181339  Sterimol/B1: 2.79523  Sterimol/B2: 3.12981  Sterimol/B3: 3.6325
  Sterimol/B4: 9.28996  Sterimol/L: 21.9079 
 
 Surface and Volume Properties
  Accessible surface: 733.307  Positive charged surface: 444.256  Negative charged surface: 278.951  Volume: 429.875
  Hydrophobic surface: 553.251  Hydrophilic surface: 180.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.