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CHEMDIV-ZINC03895951

 MMsINC code: MMs00917693
Type: Neutral
Formula: C22H34N2O2
SMILES:   O=C(NC(C(CC)C)C(=O)Nc1cc(cc(c1)C)C)C1CCC(CC1)C
InChI:   InChI=1/C22H34N2O2/c1-6-17(5)20(24-21(25)18-9-7-14(2)8-10-18)22(26)23-19-12-15(3)11-16(4)13-19/h11-14,17-18,20H,6-10H2,1-5H3,(H,23,26)(H,24,25)/t14-,17-,18+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.526 g/mol  logS: -6.32309  SlogP: 4.59914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069407  Sterimol/B1: 2.07459  Sterimol/B2: 2.35203  Sterimol/B3: 5.4618
  Sterimol/B4: 7.56421  Sterimol/L: 17.9745 
 
 Surface and Volume Properties
  Accessible surface: 642.984  Positive charged surface: 446.037  Negative charged surface: 196.946  Volume: 382.25
  Hydrophobic surface: 536.808  Hydrophilic surface: 106.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.