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CHEMDIV-ZINC03895892

 MMsINC code: MMs00917657
Type: Neutral
Formula: C19H29N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NCc1cccnc1)C1CCC(CC1)C
InChI:   InChI=1/C19H29N3O2/c1-13(2)17(19(24)21-12-15-5-4-10-20-11-15)22-18(23)16-8-6-14(3)7-9-16/h4-5,10-11,13-14,16-17H,6-9,12H2,1-3H3,(H,21,24)(H,22,23)/t14-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.46 g/mol  logS: -3.54593  SlogP: 2.9313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802446  Sterimol/B1: 2.35319  Sterimol/B2: 3.08027  Sterimol/B3: 4.1266
  Sterimol/B4: 6.1591  Sterimol/L: 17.4866 
 
 Surface and Volume Properties
  Accessible surface: 589.082  Positive charged surface: 433.816  Negative charged surface: 155.266  Volume: 342.25
  Hydrophobic surface: 463.285  Hydrophilic surface: 125.797
 
 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.