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PUBCHEM-ZINC05957815

 MMsINC code: MMs03460561
Type: Neutral
Formula: C18H19ClN4O
SMILES:   Clc1cc(c2nc3c(cccc3)c(N)c2c1)C(=O)NCCN(C)C
InChI:   InChI=1/C18H19ClN4O/c1-23(2)8-7-21-18(24)14-10-11(19)9-13-16(20)12-5-3-4-6-15(12)22-17(13)14/h3-6,9-10H,7-8H2,1-2H3,(H2,20,22)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.83 g/mol  logS: -4.31929  SlogP: 2.915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145766  Sterimol/B1: 2.35225  Sterimol/B2: 3.85179  Sterimol/B3: 4.17103
  Sterimol/B4: 8.46809  Sterimol/L: 17.5159 
 
 Surface and Volume Properties
  Accessible surface: 597.677  Positive charged surface: 378.682  Negative charged surface: 207.64  Volume: 319
  Hydrophobic surface: 494.888  Hydrophilic surface: 102.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03460562
PUBCHEM-ZINC05957815