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IBS-ZINC01807507

 MMsINC code: MMs01776071
Type: Neutral
Formula: C21H22ClN3
SMILES:   Clc1ccc(cc1)-c1nc(NC2CCCCC2C)c2c(n1)cccc2
InChI:   InChI=1/C21H22ClN3/c1-14-6-2-4-8-18(14)23-21-17-7-3-5-9-19(17)24-20(25-21)15-10-12-16(22)13-11-15/h3,5,7,9-14,18H,2,4,6,8H2,1H3,(H,23,24,25)/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.881 g/mol  logS: -7.335  SlogP: 5.9408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120228  Sterimol/B1: 2.06815  Sterimol/B2: 4.86211  Sterimol/B3: 6.7992
  Sterimol/B4: 8.1818  Sterimol/L: 15.2401 
 
 Surface and Volume Properties
  Accessible surface: 605.252  Positive charged surface: 340.067  Negative charged surface: 253.52  Volume: 345.375
  Hydrophobic surface: 555.845  Hydrophilic surface: 49.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.