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ENAMINE-ZINC05505706

 MMsINC code: MMs01617755
Type: Neutral
Formula: C15H22N4O
SMILES:   O=C(N1CCN(CC1)CCn1c(ccc1C)C)CC#N
InChI:   InChI=1/C15H22N4O/c1-13-3-4-14(2)19(13)12-9-17-7-10-18(11-8-17)15(20)5-6-16/h3-4H,5,7-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.368 g/mol  logS: -0.72149  SlogP: 1.42922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628076  Sterimol/B1: 2.10178  Sterimol/B2: 2.77831  Sterimol/B3: 4.06215
  Sterimol/B4: 6.88815  Sterimol/L: 17.2124 
 
 Surface and Volume Properties
  Accessible surface: 537.47  Positive charged surface: 374.382  Negative charged surface: 163.089  Volume: 287.125
  Hydrophobic surface: 413.254  Hydrophilic surface: 124.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01617756
ENAMINE-ZINC05505706