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ASINEX-ZINC04801983

 MMsINC code: MMs00371573
Type: Neutral
Formula: C19H23N5O2
SMILES:   o1cccc1CNc1nc(nc2c1cccc2)N1CCN(CC1)CCO
InChI:   InChI=1/C19H23N5O2/c25-12-11-23-7-9-24(10-8-23)19-21-17-6-2-1-5-16(17)18(22-19)20-14-15-4-3-13-26-15/h1-6,13,25H,7-12,14H2,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.426 g/mol  logS: -4.13495  SlogP: 2.2156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040646  Sterimol/B1: 3.13399  Sterimol/B2: 3.23754  Sterimol/B3: 3.79566
  Sterimol/B4: 9.10806  Sterimol/L: 17.9372 
 
 Surface and Volume Properties
  Accessible surface: 637.219  Positive charged surface: 445.661  Negative charged surface: 186.486  Volume: 343.5
  Hydrophobic surface: 517.488  Hydrophilic surface: 119.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00371574
ASINEX-ZINC04801983