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ASINEX-ZINC00847079

 MMsINC code: MMs00190707
Type: Neutral
Formula: C18H18ClN3O3
SMILES:   Clc1ccc(cc1)C1N(CCCn2ccnc2)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C18H18ClN3O3/c1-12(23)15-16(13-3-5-14(19)6-4-13)22(18(25)17(15)24)9-2-8-21-10-7-20-11-21/h3-7,10-11,15-16H,2,8-9H2,1H3/t15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.813 g/mol  logS: -3.22903  SlogP: 2.6463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179789  Sterimol/B1: 2.386  Sterimol/B2: 2.74567  Sterimol/B3: 5.88847
  Sterimol/B4: 10.3664  Sterimol/L: 14.61 
 
 Surface and Volume Properties
  Accessible surface: 607.602  Positive charged surface: 335.491  Negative charged surface: 272.111  Volume: 328
  Hydrophobic surface: 466.622  Hydrophilic surface: 140.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00190710
ASINEX-ZINC00847079


MMs00190708
ASINEX-ZINC00847079


MMs00190709
ASINEX-ZINC00847079


MMs00190711
ASINEX-ZINC00847079