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PEAKDALE-ZINC01497319

 MMsINC code: MMs02610315
Type: Neutral
Formula: C27H25N5
SMILES:   [nH]1cc(c2c1cccc2)CCNc1nc(nc(c1)-c1cc(cnc1)-c1ccc(cc1)C)C
InChI:   InChI=1/C27H25N5/c1-18-7-9-20(10-8-18)22-13-23(16-28-15-22)26-14-27(32-19(2)31-26)29-12-11-21-17-30-25-6-4-3-5-24(21)25/h3-10,13-17,30H,11-12H2,1-2H3,(H,29,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.532 g/mol  logS: -6.54436  SlogP: 5.95831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390772  Sterimol/B1: 4.07064  Sterimol/B2: 4.59947  Sterimol/B3: 4.63482
  Sterimol/B4: 8.34472  Sterimol/L: 20.784 
 
 Surface and Volume Properties
  Accessible surface: 757.41  Positive charged surface: 463.002  Negative charged surface: 274.239  Volume: 424.625
  Hydrophobic surface: 630.518  Hydrophilic surface: 126.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.