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CHEMDIV-ZINC06932635

 MMsINC code: MMs01064093
Type: Tautomer
Formula: C17H26N6
SMILES:   n1cnc2n3CCCCCc3nc2c1N1CCN(CC1)CCC
InChI:   InChI=1/C17H26N6/c1-2-7-21-9-11-22(12-10-21)16-15-17(19-13-18-16)23-8-5-3-4-6-14(23)20-15/h13H,2-12H2,1H3

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Potential Energy
Epot(MMFF94)=124.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.437 g/mol  logS: -2.80133  SlogP: 2.35107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410804  Sterimol/B1: 2.3563  Sterimol/B2: 2.78179  Sterimol/B3: 3.82541
  Sterimol/B4: 7.92918  Sterimol/L: 17.2965 
 
 Surface and Volume Properties
  Accessible surface: 582.353  Positive charged surface: 504.03  Negative charged surface: 78.3232  Volume: 315.75
  Hydrophobic surface: 476.762  Hydrophilic surface: 105.591
 
 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:


MMs01064092
CHEMDIV-ZINC06932635