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NCID-ZINC01582016

 MMsINC code: MMs02239193
Type: Neutral
Formula: C20H25NO
SMILES:   OC1(CC(N(C)C(C1)c1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C20H25NO/c1-3-20(22)14-18(16-10-6-4-7-11-16)21(2)19(15-20)17-12-8-5-9-13-17/h4-13,18-19,22H,3,14-15H2,1-2H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -3.90305  SlogP: 4.5267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278193  Sterimol/B1: 2.52506  Sterimol/B2: 2.8286  Sterimol/B3: 5.34488
  Sterimol/B4: 8.54566  Sterimol/L: 13.8221 
 
 Surface and Volume Properties
  Accessible surface: 522.682  Positive charged surface: 354.483  Negative charged surface: 168.199  Volume: 311.125
  Hydrophobic surface: 484.649  Hydrophilic surface: 38.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02239194
NCID-ZINC01582016