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CHEMDIV-ZINC06913056

 MMsINC code: MMs01060015
Type: Neutral
Formula: C27H28N2O
SMILES:   O=C(NCCCc1ccccc1)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C27H28N2O/c1-20-21(2)29(19-23-12-7-4-8-13-23)26-16-15-24(18-25(20)26)27(30)28-17-9-14-22-10-5-3-6-11-22/h3-8,10-13,15-16,18H,9,14,17,19H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.534 g/mol  logS: -5.98782  SlogP: 5.93541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396597  Sterimol/B1: 2.26449  Sterimol/B2: 2.86009  Sterimol/B3: 4.58547
  Sterimol/B4: 9.6436  Sterimol/L: 20.1247 
 
 Surface and Volume Properties
  Accessible surface: 734.492  Positive charged surface: 435.219  Negative charged surface: 293.467  Volume: 419.375
  Hydrophobic surface: 676.096  Hydrophilic surface: 58.396
 
 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.