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ENAMINE-ZINC03274106

 MMsINC code: MMs01344356
Type: Neutral
Formula: C16H23N3
SMILES:   N(/NC(C)C)=C\C=C/1\N(c2c(cccc2)C\1(C)C)C
InChI:   InChI=1/C16H23N3/c1-12(2)18-17-11-10-15-16(3,4)13-8-6-7-9-14(13)19(15)5/h6-12,18H,1-5H3/b15-10+,17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.381 g/mol  logS: -2.9501  SlogP: 3.2817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558958  Sterimol/B1: 2.69972  Sterimol/B2: 3.50894  Sterimol/B3: 4.54037
  Sterimol/B4: 5.57645  Sterimol/L: 16.599 
 
 Surface and Volume Properties
  Accessible surface: 537.77  Positive charged surface: 372.141  Negative charged surface: 165.629  Volume: 282.75
  Hydrophobic surface: 431.914  Hydrophilic surface: 105.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.