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ENAMINE-ZINC06584642

 MMsINC code: MMs01677762
Type: Neutral
Formula: C14H18N4O2
SMILES:   O=C1N(C=Nc2c1cccc2)CC(=O)NCCN(C)C
InChI:   InChI=1/C14H18N4O2/c1-17(2)8-7-15-13(19)9-18-10-16-12-6-4-3-5-11(12)14(18)20/h3-6,10H,7-9H2,1-2H3,(H,15,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.324 g/mol  logS: -2.0522  SlogP: 0.48  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442808  Sterimol/B1: 2.2102  Sterimol/B2: 2.77806  Sterimol/B3: 4.1229
  Sterimol/B4: 5.91597  Sterimol/L: 17.6406 
 
 Surface and Volume Properties
  Accessible surface: 528.251  Positive charged surface: 395.194  Negative charged surface: 133.057  Volume: 267
  Hydrophobic surface: 411.337  Hydrophilic surface: 116.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01677763
ENAMINE-ZINC06584642