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NCID-ZINC01719766

 MMsINC code: MMs02344841
Type: Neutral
Formula: C20H25NO
SMILES:   OC1(CCN(CC1c1ccc(cc1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C20H25NO/c1-15-4-8-17(9-5-15)19-14-21(3)13-12-20(19,22)18-10-6-16(2)7-11-18/h4-11,19,22H,12-14H2,1-3H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -4.05617  SlogP: 3.92184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134446  Sterimol/B1: 1.98797  Sterimol/B2: 3.34495  Sterimol/B3: 3.8256
  Sterimol/B4: 9.73814  Sterimol/L: 13.8299 
 
 Surface and Volume Properties
  Accessible surface: 530.763  Positive charged surface: 390.004  Negative charged surface: 140.759  Volume: 311.875
  Hydrophobic surface: 503.802  Hydrophilic surface: 26.961
 
 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


MMs02344842
NCID-ZINC01719766