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ASINEX-ZINC01358037

 MMsINC code: MMs00245036
Type: Neutral
Formula: C18H22N4O
SMILES:   O=C(Nc1cc(ccc1)C)C1CCCN(C1)c1nc(ccn1)C
InChI:   InChI=1/C18H22N4O/c1-13-5-3-7-16(11-13)21-17(23)15-6-4-10-22(12-15)18-19-9-8-14(2)20-18/h3,5,7-9,11,15H,4,6,10,12H2,1-2H3,(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.401 g/mol  logS: -3.90949  SlogP: 2.94854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237589  Sterimol/B1: 2.27839  Sterimol/B2: 2.88673  Sterimol/B3: 3.04291
  Sterimol/B4: 8.15896  Sterimol/L: 17.3103 
 
 Surface and Volume Properties
  Accessible surface: 588.028  Positive charged surface: 417.964  Negative charged surface: 170.064  Volume: 313.5
  Hydrophobic surface: 527.052  Hydrophilic surface: 60.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.