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CHEMDIV-ZINC05215472

 MMsINC code: MMs00995310
Type: Neutral
Formula: C27H25N3O2
SMILES:   O(CC)c1ccc(cc1)C1=NCCN=C2C1C(N(C2=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H25N3O2/c1-2-32-22-15-13-19(14-16-22)24-23-25(29-18-17-28-24)27(31)30(21-11-7-4-8-12-21)26(23)20-9-5-3-6-10-20/h3-16,23,26H,2,17-18H2,1H3/t23-,26+/m0/s1

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Potential Energy
Epot(MMFF94)=167.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -6.30077  SlogP: 4.8288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.358711  Sterimol/B1: 4.93462  Sterimol/B2: 5.88468  Sterimol/B3: 6.47122
  Sterimol/B4: 8.06145  Sterimol/L: 14.4958 
 
 Surface and Volume Properties
  Accessible surface: 687.913  Positive charged surface: 437.484  Negative charged surface: 250.43  Volume: 415.875
  Hydrophobic surface: 599.486  Hydrophilic surface: 88.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.