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CHEMDIV-ZINC06737984

 MMsINC code: MMs01006261
Type: Neutral
Formula: C27H25N3O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCc1ccccc1)cc2N1CC(CCC1)C
InChI:   InChI=1/C27H25N3O2/c1-17-8-7-13-30(16-17)22-14-21(28-15-18-9-3-2-4-10-18)23-24-25(22)29-32-27(24)20-12-6-5-11-19(20)26(23)31/h2-6,9-12,14,17,28H,7-8,13,15-16H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=200.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -7.14809  SlogP: 6.154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10305  Sterimol/B1: 2.41597  Sterimol/B2: 6.09293  Sterimol/B3: 6.72619
  Sterimol/B4: 8.93518  Sterimol/L: 16.4561 
 
 Surface and Volume Properties
  Accessible surface: 705.576  Positive charged surface: 445.42  Negative charged surface: 254.725  Volume: 411
  Hydrophobic surface: 604.732  Hydrophilic surface: 100.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.