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ASINEX-ZINC01348423

 MMsINC code: MMs00242348
Type: Neutral
Formula: C23H30N6O
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C(N1CCN(CC1)c1ccccc1)CCC
InChI:   InChI=1/C23H30N6O/c1-3-7-22(28-16-14-27(15-17-28)20-8-5-4-6-9-20)23-24-25-26-29(23)18-19-10-12-21(30-2)13-11-19/h4-6,8-13,22H,3,7,14-18H2,1-2H3/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -3.66581  SlogP: 3.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186068  Sterimol/B1: 2.03629  Sterimol/B2: 2.53608  Sterimol/B3: 7.37025
  Sterimol/B4: 12.3707  Sterimol/L: 15.2004 
 
 Surface and Volume Properties
  Accessible surface: 679.117  Positive charged surface: 442.339  Negative charged surface: 204.067  Volume: 404.375
  Hydrophobic surface: 596.519  Hydrophilic surface: 82.598
 
 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


MMs00242349
ASINEX-ZINC01348423