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CHEMDIV-ZINC04687018

 MMsINC code: MMs00942138
Type: Neutral
Formula: C22H32N2O2
SMILES:   O=C1N(Cc2ccc(cc2)C)C(CC1)(C(=O)NC1CCCC(C)C1C)C
InChI:   InChI=1/C22H32N2O2/c1-15-8-10-18(11-9-15)14-24-20(25)12-13-22(24,4)21(26)23-19-7-5-6-16(2)17(19)3/h8-11,16-17,19H,5-7,12-14H2,1-4H3,(H,23,26)/t16-,17-,19+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -4.81938  SlogP: 4.08342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111451  Sterimol/B1: 3.18534  Sterimol/B2: 4.17615  Sterimol/B3: 5.45171
  Sterimol/B4: 5.87342  Sterimol/L: 18.1526 
 
 Surface and Volume Properties
  Accessible surface: 617.91  Positive charged surface: 410.691  Negative charged surface: 207.218  Volume: 372.625
  Hydrophobic surface: 519.025  Hydrophilic surface: 98.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.