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CHEMDIV-ZINC00248248

 MMsINC code: MMs00845981
Type: Neutral
Formula: C19H29N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)NCc1ncccc1)C1CCCCC1
InChI:   InChI=1/C19H29N3O2/c1-14(2)12-17(22-18(23)15-8-4-3-5-9-15)19(24)21-13-16-10-6-7-11-20-16/h6-7,10-11,14-15,17H,3-5,8-9,12-13H2,1-2H3,(H,21,24)(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.46 g/mol  logS: -4.0123  SlogP: 3.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601885  Sterimol/B1: 2.31633  Sterimol/B2: 3.39399  Sterimol/B3: 4.77055
  Sterimol/B4: 7.52803  Sterimol/L: 18.487 
 
 Surface and Volume Properties
  Accessible surface: 630.884  Positive charged surface: 465.387  Negative charged surface: 165.497  Volume: 344.75
  Hydrophobic surface: 524.828  Hydrophilic surface: 106.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.