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CHEMDIV-ZINC03895815

 MMsINC code: MMs00917611
Type: Neutral
Formula: C22H34N2O2
SMILES:   O=C(NC(CC(C)C)C(=O)Nc1cc(cc(c1)C)C)C1CCC(CC1)C
InChI:   InChI=1/C22H34N2O2/c1-14(2)10-20(24-21(25)18-8-6-15(3)7-9-18)22(26)23-19-12-16(4)11-17(5)13-19/h11-15,18,20H,6-10H2,1-5H3,(H,23,26)(H,24,25)/t15-,18+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.526 g/mol  logS: -6.63654  SlogP: 4.59914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665161  Sterimol/B1: 3.72235  Sterimol/B2: 4.20138  Sterimol/B3: 5.56831
  Sterimol/B4: 6.34761  Sterimol/L: 17.3197 
 
 Surface and Volume Properties
  Accessible surface: 661.782  Positive charged surface: 465.521  Negative charged surface: 196.261  Volume: 383.25
  Hydrophobic surface: 563.957  Hydrophilic surface: 97.825
 
 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.