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ASINEX-ZINC04847891

 MMsINC code: MMs00378182
Type: Ionized
Formula: C22H30N6O2+2
SMILES:   O(C)c1cc(OC)ccc1C([NH+]1CC[NH+](CC1)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C22H28N6O2/c1-26-11-13-27(14-12-26)21(19-10-9-18(29-2)15-20(19)30-3)22-23-24-25-28(22)16-17-7-5-4-6-8-17/h4-10,15,21H,11-14,16H2,1-3H3/p+2/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=122.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -2.56725  SlogP: -0.3969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331246  Sterimol/B1: 2.08064  Sterimol/B2: 4.60226  Sterimol/B3: 6.46447
  Sterimol/B4: 10.6779  Sterimol/L: 15.2829 
 
 Surface and Volume Properties
  Accessible surface: 659.724  Positive charged surface: 494.049  Negative charged surface: 132.711  Volume: 410.875
  Hydrophobic surface: 558.893  Hydrophilic surface: 100.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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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MMs00378181
ASINEX-ZINC04847891