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PUBCHEM-ZINC06229448

 MMsINC code: MMs03624384
Type: Neutral
Formula: C23H25ClN4O
SMILES:   Clc1ccccc1-c1nn(c(c1)C(=O)NCCN1CCCCC1)-c1ccccc1
InChI:   InChI=1/C23H25ClN4O/c24-20-12-6-5-11-19(20)21-17-22(28(26-21)18-9-3-1-4-10-18)23(29)25-13-16-27-14-7-2-8-15-27/h1,3-6,9-12,17H,2,7-8,13-16H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.933 g/mol  logS: -5.61935  SlogP: 4.4084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029166  Sterimol/B1: 2.56315  Sterimol/B2: 3.01373  Sterimol/B3: 3.4006
  Sterimol/B4: 12.1027  Sterimol/L: 19.061 
 
 Surface and Volume Properties
  Accessible surface: 707.211  Positive charged surface: 441.067  Negative charged surface: 266.144  Volume: 393.25
  Hydrophobic surface: 658.557  Hydrophilic surface: 48.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03624385
PUBCHEM-ZINC06229448