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CHEMBRIDGE-ZINC05023148

MMsINC code: MMs00828228

Type: Neutral
Formula: C22H31N3O
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C22H31N3O/c26-21(23-22-13-18-10-19(14-22)12-20(11-18)15-22)25-8-6-24(7-9-25)16-17-4-2-1-3-5-17/h1-5,18-20H,6-16H2,(H,23,26)/t18-,19+,20-,22-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.5728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.51 g/mol  logS: -4.13945  SlogP: 3.749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651704  Sterimol/B1: 2.8743  Sterimol/B2: 3.25512  Sterimol/B3: 4.36611
  Sterimol/B4: 6.53152  Sterimol/L: 17.5662 
 
 Surface and Volume Properties
  Accessible surface: 620.079  Positive charged surface: 482.235  Negative charged surface: 137.845  Volume: 361.5
  Hydrophobic surface: 593.128  Hydrophilic surface: 26.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00828229
CHEMBRIDGE-ZINC05023148