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CHEMDIV-ZINC03895780

 MMsINC code: MMs00917596
Type: Neutral
Formula: C22H34N2O2
SMILES:   O=C(NC(CC(C)C)C(=O)Nc1ccc(cc1)C(C)C)C1CCCCC1
InChI:   InChI=1/C22H34N2O2/c1-15(2)14-20(24-21(25)18-8-6-5-7-9-18)22(26)23-19-12-10-17(11-13-19)16(3)4/h10-13,15-16,18,20H,5-9,14H2,1-4H3,(H,23,26)(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.526 g/mol  logS: -6.67784  SlogP: 4.8597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606525  Sterimol/B1: 2.09841  Sterimol/B2: 2.68155  Sterimol/B3: 4.70337
  Sterimol/B4: 9.45577  Sterimol/L: 18.6233 
 
 Surface and Volume Properties
  Accessible surface: 669.593  Positive charged surface: 480.711  Negative charged surface: 188.882  Volume: 383.25
  Hydrophobic surface: 542.879  Hydrophilic surface: 126.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.