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CHEMDIV-ZINC06806698

 MMsINC code: MMs01034149
Type: Neutral
Formula: C19H27N3O2
SMILES:   O=C1N(CC(NC(=O)Nc2ccc(cc2)C(C)C)C1)C1CCCC1
InChI:   InChI=1/C19H27N3O2/c1-13(2)14-7-9-15(10-8-14)20-19(24)21-16-11-18(23)22(12-16)17-5-3-4-6-17/h7-10,13,16-17H,3-6,11-12H2,1-2H3,(H2,20,21,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -3.98581  SlogP: 3.475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402187  Sterimol/B1: 2.5702  Sterimol/B2: 4.02685  Sterimol/B3: 4.83038
  Sterimol/B4: 5.09813  Sterimol/L: 18.8712 
 
 Surface and Volume Properties
  Accessible surface: 614.101  Positive charged surface: 427.453  Negative charged surface: 186.648  Volume: 336.625
  Hydrophobic surface: 479.477  Hydrophilic surface: 134.624
 
 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.