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CHEMDIV-ZINC06858326

 MMsINC code: MMs01047768
Type: Neutral
Formula: C29H32N2O
SMILES:   O=C(NCCCc1ccccc1)CCc1c2c(n(c1)Cc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C29H32N2O/c1-22-14-15-23(2)26(19-22)21-31-20-25(27-12-6-7-13-28(27)31)16-17-29(32)30-18-8-11-24-9-4-3-5-10-24/h3-7,9-10,12-15,19-20H,8,11,16-18,21H2,1-2H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.588 g/mol  logS: -6.40519  SlogP: 6.25438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316101  Sterimol/B1: 3.75061  Sterimol/B2: 4.1255  Sterimol/B3: 5.70314
  Sterimol/B4: 6.21824  Sterimol/L: 23.9789 
 
 Surface and Volume Properties
  Accessible surface: 788.958  Positive charged surface: 494.903  Negative charged surface: 289.192  Volume: 452.125
  Hydrophobic surface: 723.224  Hydrophilic surface: 65.734
 
 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.