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CHEMDIV-ZINC04584095

 MMsINC code: MMs00938507
Type: Neutral
Formula: C29H35NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C29H35NO2/c1-2-32-27-18-16-26(17-19-27)29(31,22-24-12-6-3-7-13-24)28(25-14-8-4-9-15-25)23-30-20-10-5-11-21-30/h3-4,6-9,12-19,28,31H,2,5,10-11,20-23H2,1H3/t28-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.604 g/mol  logS: -5.71883  SlogP: 6.09677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175357  Sterimol/B1: 2.31575  Sterimol/B2: 3.68215  Sterimol/B3: 6.7156
  Sterimol/B4: 10.7906  Sterimol/L: 16.9134 
 
 Surface and Volume Properties
  Accessible surface: 720.047  Positive charged surface: 516.074  Negative charged surface: 203.973  Volume: 452.125
  Hydrophobic surface: 678.987  Hydrophilic surface: 41.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00938508
CHEMDIV-ZINC04584095