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ASINEX-ZINC04850118

 MMsINC code: MMs00381146
Type: Neutral
Formula: C23H30N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)C(c2ccccc2)c2nnnn2C(C)(C)C)cc1
InChI:   InChI=1/C23H30N6O/c1-23(2,3)29-22(24-25-26-29)21(18-8-6-5-7-9-18)28-16-14-27(15-17-28)19-10-12-20(30-4)13-11-19/h5-13,21H,14-17H2,1-4H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=205.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -3.60324  SlogP: 3.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958482  Sterimol/B1: 3.50344  Sterimol/B2: 4.6454  Sterimol/B3: 5.73855
  Sterimol/B4: 6.89203  Sterimol/L: 19.0072 
 
 Surface and Volume Properties
  Accessible surface: 665.697  Positive charged surface: 440.33  Negative charged surface: 191.424  Volume: 406.25
  Hydrophobic surface: 572.072  Hydrophilic surface: 93.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00381147
ASINEX-ZINC04850118