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ENAMINE-ZINC03321695

MMsINC code: MMs01370520

Type: Neutral
Formula: C20H24N2O
SMILES:   O=C(Nc1ccc(cc1)CC)C(N1CCc2c(C1)cccc2)C
InChI:   InChI=1/C20H24N2O/c1-3-16-8-10-19(11-9-16)21-20(23)15(2)22-13-12-17-6-4-5-7-18(17)14-22/h4-11,15H,3,12-14H2,1-2H3,(H,21,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -4.75298  SlogP: 3.90064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443878  Sterimol/B1: 3.27364  Sterimol/B2: 3.66666  Sterimol/B3: 3.73419
  Sterimol/B4: 4.86742  Sterimol/L: 19.0403 
 
 Surface and Volume Properties
  Accessible surface: 586.113  Positive charged surface: 380.612  Negative charged surface: 205.501  Volume: 323.625
  Hydrophobic surface: 505.294  Hydrophilic surface: 80.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01370521
ENAMINE-ZINC03321695