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CHEMDIV-ZINC04570698

 MMsINC code: MMs00937995
Type: Neutral
Formula: C29H34N2O
SMILES:   O=C(NC1CCCCC1)C(N(Cc1ccccc1)Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C29H34N2O/c1-23-17-19-26(20-18-23)28(29(32)30-27-15-9-4-10-16-27)31(21-24-11-5-2-6-12-24)22-25-13-7-3-8-14-25/h2-3,5-8,11-14,17-20,27-28H,4,9-10,15-16,21-22H2,1H3,(H,30,32)/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.604 g/mol  logS: -6.90976  SlogP: 6.81572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139206  Sterimol/B1: 2.11704  Sterimol/B2: 3.38117  Sterimol/B3: 4.92221
  Sterimol/B4: 12.5522  Sterimol/L: 15.8392 
 
 Surface and Volume Properties
  Accessible surface: 703.682  Positive charged surface: 484.569  Negative charged surface: 219.113  Volume: 447.125
  Hydrophobic surface: 676.85  Hydrophilic surface: 26.832
 
 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: 1
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Ions/Tautomers related molecules


MMs00937996
CHEMDIV-ZINC04570698