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ASINEX-ZINC04861757

 MMsINC code: MMs00388398
Type: Neutral
Formula: C21H29ClN4O
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C21H29ClN4O/c1-14-4-2-3-5-17(14)23-20(27)13-26-10-8-15(9-11-26)21-24-18-7-6-16(22)12-19(18)25-21/h6-7,12,14-15,17H,2-5,8-11,13H2,1H3,(H,23,27)(H,24,25)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.943 g/mol  logS: -4.57603  SlogP: 4.0906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581424  Sterimol/B1: 2.23483  Sterimol/B2: 4.05036  Sterimol/B3: 4.39105
  Sterimol/B4: 6.56753  Sterimol/L: 21.3004 
 
 Surface and Volume Properties
  Accessible surface: 669.028  Positive charged surface: 449.603  Negative charged surface: 219.425  Volume: 382.375
  Hydrophobic surface: 587.979  Hydrophilic surface: 81.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00388399
ASINEX-ZINC04861757