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IBS-ZINC05253094

 MMsINC code: MMs01935159
Type: Neutral
Formula: C20H28N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NC(CC)C)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C20H28N6O2/c1-3-14(2)22-20-23-18(21)17(26(27)28)19(24-20)25-11-9-16(10-12-25)13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H3,21,22,23,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=74.1726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.484 g/mol  logS: -5.3747  SlogP: 3.63647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923328  Sterimol/B1: 2.53333  Sterimol/B2: 2.99164  Sterimol/B3: 5.51935
  Sterimol/B4: 9.51286  Sterimol/L: 17.1351 
 
 Surface and Volume Properties
  Accessible surface: 680.508  Positive charged surface: 455.598  Negative charged surface: 224.91  Volume: 374.875
  Hydrophobic surface: 466.457  Hydrophilic surface: 214.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.