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CHEMDIV-ZINC06744268

 MMsINC code: MMs01008628
Type: Neutral
Formula: C25H35NO2
SMILES:   O(C)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)CC(C)C
InChI:   InChI=1/C25H35NO2/c1-20(2)18-25(27,22-12-14-23(28-3)15-13-22)24(21-10-6-4-7-11-21)19-26-16-8-5-9-17-26/h4,6-7,10-15,20,24,27H,5,8-9,16-19H2,1-3H3/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.56 g/mol  logS: -5.12167  SlogP: 5.5101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171185  Sterimol/B1: 2.31544  Sterimol/B2: 2.47507  Sterimol/B3: 5.51406
  Sterimol/B4: 11.2487  Sterimol/L: 16.0864 
 
 Surface and Volume Properties
  Accessible surface: 639.586  Positive charged surface: 493.899  Negative charged surface: 145.687  Volume: 403.875
  Hydrophobic surface: 586.525  Hydrophilic surface: 53.061
 
 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: 1
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Ions/Tautomers related molecules


MMs01008629
CHEMDIV-ZINC06744268