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CHEMDIV-ZINC00270339

 MMsINC code: MMs00848966
Type: Neutral
Formula: C22H26N2O
SMILES:   O=C(NC1CCCC1)C(N(CC=C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H26N2O/c1-2-17-24(20-15-7-4-8-16-20)21(18-11-5-3-6-12-18)22(25)23-19-13-9-10-14-19/h2-8,11-12,15-16,19,21H,1,9-10,13-14,17H2,(H,23,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -4.70491  SlogP: 4.5746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21828  Sterimol/B1: 2.15867  Sterimol/B2: 2.50732  Sterimol/B3: 7.12979
  Sterimol/B4: 8.55255  Sterimol/L: 15.4321 
 
 Surface and Volume Properties
  Accessible surface: 607.299  Positive charged surface: 395.077  Negative charged surface: 212.223  Volume: 353.75
  Hydrophobic surface: 550.172  Hydrophilic surface: 57.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.