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ASINEX-ZINC02209185

 MMsINC code: MMs00265363
Type: Neutral
Formula: C19H23ClN6O3
SMILES:   Clc1ccc(cc1)Cn1c2c(nc1N1CCN(CC1)CCO)N(C)C(=O)NC2=O
InChI:   InChI=1/C19H23ClN6O3/c1-23-16-15(17(28)22-19(23)29)26(12-13-2-4-14(20)5-3-13)18(21-16)25-8-6-24(7-9-25)10-11-27/h2-5,27H,6-12H2,1H3,(H,22,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.885 g/mol  logS: -3.66985  SlogP: 1.2651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129335  Sterimol/B1: 2.30231  Sterimol/B2: 2.9828  Sterimol/B3: 5.04855
  Sterimol/B4: 11.9081  Sterimol/L: 15.4307 
 
 Surface and Volume Properties
  Accessible surface: 644.035  Positive charged surface: 440.624  Negative charged surface: 203.411  Volume: 373.875
  Hydrophobic surface: 450.783  Hydrophilic surface: 193.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00265364
ASINEX-ZINC02209185