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NCID-ZINC01571039

 MMsINC code: MMs02231245
Type: Neutral
Formula: C17H24ClN3O
SMILES:   Clc1cc(CNCCCN(CC)CC)c(O)c2ncccc12
InChI:   InChI=1/C17H24ClN3O/c1-3-21(4-2)10-6-8-19-12-13-11-15(18)14-7-5-9-20-16(14)17(13)22/h5,7,9,11,19,22H,3-4,6,8,10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.852 g/mol  logS: -2.84034  SlogP: 3.6817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542856  Sterimol/B1: 2.93226  Sterimol/B2: 3.51817  Sterimol/B3: 4.52505
  Sterimol/B4: 6.65931  Sterimol/L: 17.8449 
 
 Surface and Volume Properties
  Accessible surface: 610.461  Positive charged surface: 419.449  Negative charged surface: 185.827  Volume: 321.125
  Hydrophobic surface: 484.597  Hydrophilic surface: 125.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02231246
NCID-ZINC01571039