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ASINEX-ZINC04862180

 MMsINC code: MMs00388952
Type: Neutral
Formula: C23H30N6O2
SMILES:   O(C)c1ccccc1CN1CCN(CC1)C(c1ccccc1)c1nnnn1CCOC
InChI:   InChI=1/C23H30N6O2/c1-30-17-16-29-23(24-25-26-29)22(19-8-4-3-5-9-19)28-14-12-27(13-15-28)18-20-10-6-7-11-21(20)31-2/h3-11,22H,12-18H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.533 g/mol  logS: -2.70829  SlogP: 2.8636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14898  Sterimol/B1: 2.33933  Sterimol/B2: 3.79497  Sterimol/B3: 7.66549
  Sterimol/B4: 7.99565  Sterimol/L: 17.2808 
 
 Surface and Volume Properties
  Accessible surface: 709.611  Positive charged surface: 507.404  Negative charged surface: 169.45  Volume: 418.875
  Hydrophobic surface: 658.01  Hydrophilic surface: 51.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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


MMs00388953
ASINEX-ZINC04862180