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CHEMDIV-ZINC06808297

 MMsINC code: MMs01035796
Type: Neutral
Formula: C19H24N4O3
SMILES:   O=C1N2C(=Nc3c1cc(NC(=O)C(=O)NC(CC)C)cc3)CCCCC2
InChI:   InChI=1/C19H24N4O3/c1-3-12(2)20-17(24)18(25)21-13-8-9-15-14(11-13)19(26)23-10-6-4-5-7-16(23)22-15/h8-9,11-12H,3-7,10H2,1-2H3,(H,20,24)(H,21,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.426 g/mol  logS: -3.95238  SlogP: 2.5996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447804  Sterimol/B1: 2.25944  Sterimol/B2: 4.26094  Sterimol/B3: 5.64628
  Sterimol/B4: 5.96141  Sterimol/L: 18.5418 
 
 Surface and Volume Properties
  Accessible surface: 633.86  Positive charged surface: 430.457  Negative charged surface: 203.403  Volume: 341.25
  Hydrophobic surface: 459.054  Hydrophilic surface: 174.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.