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IBS-ZINC04980685

 MMsINC code: MMs01909848
Type: Neutral
Formula: C20H23ClN4
SMILES:   Clc1cc2c3ncnc(N4CC5(CC(CC4C5)(C)C)C)c3[nH]c2cc1
InChI:   InChI=1/C20H23ClN4/c1-19(2)7-13-8-20(3,9-19)10-25(13)18-17-16(22-11-23-18)14-6-12(21)4-5-15(14)24-17/h4-6,11,13,24H,7-10H2,1-3H3/t13-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.885 g/mol  logS: -5.77938  SlogP: 5.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162186  Sterimol/B1: 2.10367  Sterimol/B2: 3.45763  Sterimol/B3: 5.56344
  Sterimol/B4: 6.46021  Sterimol/L: 16.2533 
 
 Surface and Volume Properties
  Accessible surface: 568.473  Positive charged surface: 350.967  Negative charged surface: 211.769  Volume: 336.125
  Hydrophobic surface: 449.367  Hydrophilic surface: 119.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.