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IBS-ZINC02261362

 MMsINC code: MMs01817696
Type: Neutral
Formula: C23H31ClN4O3
SMILES:   Clc1cc2c([nH]c(C(OC)=O)c2NC(=O)CCN2CCN(CC2)C2CCCCC2)cc1
InChI:   InChI=1/C23H31ClN4O3/c1-31-23(30)22-21(18-15-16(24)7-8-19(18)25-22)26-20(29)9-10-27-11-13-28(14-12-27)17-5-3-2-4-6-17/h7-8,15,17,25H,2-6,9-14H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.979 g/mol  logS: -4.44349  SlogP: 3.8868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027399  Sterimol/B1: 2.05732  Sterimol/B2: 3.83317  Sterimol/B3: 3.84726
  Sterimol/B4: 11.949  Sterimol/L: 20.2758 
 
 Surface and Volume Properties
  Accessible surface: 746.492  Positive charged surface: 535.082  Negative charged surface: 207.059  Volume: 421.625
  Hydrophobic surface: 650.872  Hydrophilic surface: 95.62
 
 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


MMs01817697
IBS-ZINC02261362