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CHEMDIV-ZINC02759801

 MMsINC code: MMs00887642
Type: Neutral
Formula: C25H30N2O
SMILES:   O=C(NC1CCCCCC1)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C25H30N2O/c1-18-19(2)27(17-20-10-6-5-7-11-20)24-15-14-21(16-23(18)24)25(28)26-22-12-8-3-4-9-13-22/h5-7,10-11,14-16,22H,3-4,8-9,12-13,17H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.528 g/mol  logS: -5.94304  SlogP: 6.02544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439005  Sterimol/B1: 2.29888  Sterimol/B2: 2.45706  Sterimol/B3: 4.82414
  Sterimol/B4: 9.54535  Sterimol/L: 18.6637 
 
 Surface and Volume Properties
  Accessible surface: 671.191  Positive charged surface: 429.616  Negative charged surface: 235.769  Volume: 393.625
  Hydrophobic surface: 622.97  Hydrophilic surface: 48.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.