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ENAMINE-ZINC03335564

 MMsINC code: MMs01379544
Type: Neutral
Formula: C20H26ClN4O3+
SMILES:   Clc1cc(N2CC[NH+](CC2)CN2C(=O)C(=O)N(C3CCCC3)C2=O)c(cc1)C
InChI:   InChI=1/C20H25ClN4O3/c1-14-6-7-15(21)12-17(14)23-10-8-22(9-11-23)13-24-18(26)19(27)25(20(24)28)16-4-2-3-5-16/h6-7,12,16H,2-5,8-11,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.906 g/mol  logS: -3.61608  SlogP: 1.04422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536726  Sterimol/B1: 2.84583  Sterimol/B2: 3.69079  Sterimol/B3: 4.0611
  Sterimol/B4: 7.96248  Sterimol/L: 18.8924 
 
 Surface and Volume Properties
  Accessible surface: 654.229  Positive charged surface: 410.784  Negative charged surface: 243.445  Volume: 379.625
  Hydrophobic surface: 528.546  Hydrophilic surface: 125.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01379545
ENAMINE-ZINC03335564