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CHEMDIV-ZINC06937057

 MMsINC code: MMs01064980
Type: Tautomer
Formula: C19H28N6
SMILES:   n1cnc2n3CCCCc3nc2c1N1CCC(N2CCCCC2)CC1
InChI:   InChI=1/C19H28N6/c1-3-9-23(10-4-1)15-7-12-24(13-8-15)18-17-19(21-14-20-18)25-11-5-2-6-16(25)22-17/h14-15H,1-13H2

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Potential Energy
Epot(MMFF94)=88.8924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.475 g/mol  logS: -3.22827  SlogP: 2.88367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304162  Sterimol/B1: 2.53797  Sterimol/B2: 2.74137  Sterimol/B3: 3.73599
  Sterimol/B4: 7.83881  Sterimol/L: 18.34 
 
 Surface and Volume Properties
  Accessible surface: 607.781  Positive charged surface: 532.531  Negative charged surface: 75.2496  Volume: 342.25
  Hydrophobic surface: 526.863  Hydrophilic surface: 80.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01064979
CHEMDIV-ZINC06937057