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IFLAB-ZINC04315369

 MMsINC code: MMs02039513
Type: Neutral
Formula: C21H23ClN4O
SMILES:   Clc1ccccc1CNC(=O)CN1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H23ClN4O/c22-17-8-2-1-6-15(17)12-23-20(27)14-26-11-5-7-16(13-26)21-24-18-9-3-4-10-19(18)25-21/h1-4,6,8-10,16H,5,7,11-14H2,(H,23,27)(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.895 g/mol  logS: -4.67102  SlogP: 3.9785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479867  Sterimol/B1: 2.53026  Sterimol/B2: 2.9316  Sterimol/B3: 4.77248
  Sterimol/B4: 7.32126  Sterimol/L: 20.4656 
 
 Surface and Volume Properties
  Accessible surface: 668.625  Positive charged surface: 407.705  Negative charged surface: 260.92  Volume: 367.375
  Hydrophobic surface: 588.403  Hydrophilic surface: 80.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02039514
IFLAB-ZINC04315369