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CHEMBRIDGE-ZINC02337716

 MMsINC code: MMs00707585
Type: Ionized
Formula: C20H25ClN5O3+
SMILES:   Clc1cc(ccc1)Cn1c2c(nc1C[NH+]1CC(OC(C1)C)C)N(C)C(=O)NC2=O
InChI:   InChI=1/C20H24ClN5O3/c1-12-8-25(9-13(2)29-12)11-16-22-18-17(19(27)23-20(28)24(18)3)26(16)10-14-5-4-6-15(21)7-14/h4-7,12-13H,8-11H2,1-3H3,(H,23,27,28)/p+1/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.905 g/mol  logS: -3.92129  SlogP: 1.6093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180629  Sterimol/B1: 2.11455  Sterimol/B2: 6.63805  Sterimol/B3: 7.36701
  Sterimol/B4: 7.44043  Sterimol/L: 14.4412 
 
 Surface and Volume Properties
  Accessible surface: 661.517  Positive charged surface: 426.566  Negative charged surface: 234.951  Volume: 385.75
  Hydrophobic surface: 468.055  Hydrophilic surface: 193.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00707584
CHEMBRIDGE-ZINC02337716