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ASINEX-ZINC01350283

 MMsINC code: MMs00242721
Type: Neutral
Formula: C21H23ClN4O
SMILES:   Clc1ccccc1NC(=O)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C21H23ClN4O/c1-13-10-18-19(11-14(13)2)24-20(23-18)15-6-5-9-26(12-15)21(27)25-17-8-4-3-7-16(17)22/h3-4,7-8,10-11,15H,5-6,9,12H2,1-2H3,(H,23,24)(H,25,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.895 g/mol  logS: -5.51216  SlogP: 5.24464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461498  Sterimol/B1: 2.53442  Sterimol/B2: 3.95604  Sterimol/B3: 5.34412
  Sterimol/B4: 6.84871  Sterimol/L: 19.812 
 
 Surface and Volume Properties
  Accessible surface: 655.24  Positive charged surface: 386.038  Negative charged surface: 269.202  Volume: 362.125
  Hydrophobic surface: 589.481  Hydrophilic surface: 65.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.