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CHEMDIV-ZINC04904604

 MMsINC code: MMs00962804
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)Nc1ccc(cc1)CC)C1CCCC1
InChI:   InChI=1/C26H27N3O2/c1-3-17-12-14-18(15-13-17)27-25(30)21-16-29(19-8-4-5-9-19)26(31)24-23(21)20-10-6-7-11-22(20)28(24)2/h6-7,10-16,19H,3-5,8-9H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.1079  SlogP: 5.47787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355994  Sterimol/B1: 2.69752  Sterimol/B2: 4.14732  Sterimol/B3: 7.502
  Sterimol/B4: 7.57198  Sterimol/L: 17.628 
 
 Surface and Volume Properties
  Accessible surface: 688.806  Positive charged surface: 438.937  Negative charged surface: 244.365  Volume: 408.625
  Hydrophobic surface: 604.558  Hydrophilic surface: 84.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.