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ASINEX-ZINC04856343

 MMsINC code: MMs00385096
Type: Neutral
Formula: C23H30N6O
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(C(C)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C23H30N6O/c1-18(2)22(23-24-25-26-29(23)17-19-9-5-4-6-10-19)28-15-13-27(14-16-28)20-11-7-8-12-21(20)30-3/h4-12,18,22H,13-17H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.534 g/mol  logS: -3.35236  SlogP: 3.6112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119064  Sterimol/B1: 2.20389  Sterimol/B2: 3.64288  Sterimol/B3: 6.03061
  Sterimol/B4: 9.42626  Sterimol/L: 15.629 
 
 Surface and Volume Properties
  Accessible surface: 668.975  Positive charged surface: 436.124  Negative charged surface: 201.189  Volume: 407.5
  Hydrophobic surface: 584.374  Hydrophilic surface: 84.601
 
 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


MMs00385097
ASINEX-ZINC04856343