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CHEMDIV-ZINC04711412

 MMsINC code: MMs00943287
Type: Neutral
Formula: C21H30N2O2
SMILES:   O=C1N(CC(C1)C(=O)NC1CCCCC1C)CCc1ccc(cc1)C
InChI:   InChI=1/C21H30N2O2/c1-15-7-9-17(10-8-15)11-12-23-14-18(13-20(23)24)21(25)22-19-6-4-3-5-16(19)2/h7-10,16,18-19H,3-6,11-14H2,1-2H3,(H,22,25)/t16-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.483 g/mol  logS: -3.59313  SlogP: 3.08089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352782  Sterimol/B1: 3.34783  Sterimol/B2: 3.96499  Sterimol/B3: 3.99694
  Sterimol/B4: 5.09978  Sterimol/L: 19.8601 
 
 Surface and Volume Properties
  Accessible surface: 648.661  Positive charged surface: 445.325  Negative charged surface: 203.336  Volume: 360.5
  Hydrophobic surface: 566.055  Hydrophilic surface: 82.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.