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ASINEX-ZINC04850175

 MMsINC code: MMs00381280
Type: Neutral
Formula: C23H36N6O
SMILES:   O(C)c1ccc(cc1)C(N1CCN(CC1)C1CCCCC1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C23H36N6O/c1-23(2,3)29-22(24-25-26-29)21(18-10-12-20(30-4)13-11-18)28-16-14-27(15-17-28)19-8-6-5-7-9-19/h10-13,19,21H,5-9,14-17H2,1-4H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=145.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.582 g/mol  logS: -3.25052  SlogP: 3.8834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105963  Sterimol/B1: 3.60653  Sterimol/B2: 4.66212  Sterimol/B3: 5.09901
  Sterimol/B4: 8.86574  Sterimol/L: 16.8185 
 
 Surface and Volume Properties
  Accessible surface: 680.898  Positive charged surface: 498.723  Negative charged surface: 148.437  Volume: 418.75
  Hydrophobic surface: 598.099  Hydrophilic surface: 82.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00381281
ASINEX-ZINC04850175