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IBS-ZINC05209763

 MMsINC code: MMs01931305
Type: Neutral
Formula: C15H22N4O
SMILES:   O=C(NCCN(C)C)CCn1c2c(nc1C)cccc2
InChI:   InChI=1/C15H22N4O/c1-12-17-13-6-4-5-7-14(13)19(12)10-8-15(20)16-9-11-18(2)3/h4-7H,8-11H2,1-3H3,(H,16,20)

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Potential Energy
Epot(MMFF94)=36.1483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.368 g/mol  logS: -1.64326  SlogP: 1.67902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402853  Sterimol/B1: 2.24769  Sterimol/B2: 2.76573  Sterimol/B3: 3.91624
  Sterimol/B4: 8.14089  Sterimol/L: 17.415 
 
 Surface and Volume Properties
  Accessible surface: 560.713  Positive charged surface: 413.26  Negative charged surface: 147.453  Volume: 285.125
  Hydrophobic surface: 482.971  Hydrophilic surface: 77.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01931306
IBS-ZINC05209763