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CHEMDIV-ZINC04289954

 MMsINC code: MMs00933185
Type: Neutral
Formula: C25H35NO
SMILES:   OC1(CCCC)C(CCC)C(NC(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H35NO/c1-4-6-18-25(27)19(3)23(20-14-9-7-10-15-20)26-24(22(25)13-5-2)21-16-11-8-12-17-21/h7-12,14-17,19,22-24,26-27H,4-6,13,18H2,1-3H3/t19-,22-,23+,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.561 g/mol  logS: -6.23652  SlogP: 6.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.386278  Sterimol/B1: 2.39951  Sterimol/B2: 3.65215  Sterimol/B3: 7.04493
  Sterimol/B4: 10.3123  Sterimol/L: 14.8582 
 
 Surface and Volume Properties
  Accessible surface: 652.557  Positive charged surface: 418.385  Negative charged surface: 234.172  Volume: 397.75
  Hydrophobic surface: 567.178  Hydrophilic surface: 85.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00933186
CHEMDIV-ZINC04289954