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ENAMINE-ZINC03166157

 MMsINC code: MMs01292660
Type: Neutral
Formula: C19H26N4O
SMILES:   O=C(NC(C)(C)c1cc(ccc1)C(C)=C)NCCCn1ccnc1
InChI:   InChI=1/C19H26N4O/c1-15(2)16-7-5-8-17(13-16)19(3,4)22-18(24)21-9-6-11-23-12-10-20-14-23/h5,7-8,10,12-14H,1,6,9,11H2,2-4H3,(H2,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -3.94808  SlogP: 4.1187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.052616  Sterimol/B1: 2.71235  Sterimol/B2: 2.71484  Sterimol/B3: 4.52896
  Sterimol/B4: 8.2572  Sterimol/L: 17.7786 
 
 Surface and Volume Properties
  Accessible surface: 648.213  Positive charged surface: 459.068  Negative charged surface: 189.145  Volume: 345.375
  Hydrophobic surface: 503.504  Hydrophilic surface: 144.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.