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ENAMINE-ZINC02628372

 MMsINC code: MMs01260489
Type: Tautomer
Formula: C20H21ClN4O3
SMILES:   Clc1cc(NC(=O)CN(CC=2NC(=O)c3c(N=2)cccc3)CC)c(OC)cc1
InChI:   InChI=1/C20H21ClN4O3/c1-3-25(11-18-22-15-7-5-4-6-14(15)20(27)24-18)12-19(26)23-16-10-13(21)8-9-17(16)28-2/h4-10H,3,11-12H2,1-2H3,(H,23,26)(H,22,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.866 g/mol  logS: -5.19765  SlogP: 3.0826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101338  Sterimol/B1: 2.26484  Sterimol/B2: 3.3613  Sterimol/B3: 6.08526
  Sterimol/B4: 8.69429  Sterimol/L: 18.2896 
 
 Surface and Volume Properties
  Accessible surface: 670.48  Positive charged surface: 415.126  Negative charged surface: 255.355  Volume: 365.375
  Hydrophobic surface: 534.416  Hydrophilic surface: 136.064
 
 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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Parent related molecule:


MMs01260488
ENAMINE-ZINC02628372