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IBS-ZINC05516036

 MMsINC code: MMs01954376
Type: Neutral
Formula: C21H22ClN3O
SMILES:   Clc1cc(N2CCN(CC2)C(C(=O)c2c3c([nH]c2)cccc3)C)ccc1
InChI:   InChI=1/C21H22ClN3O/c1-15(21(26)19-14-23-20-8-3-2-7-18(19)20)24-9-11-25(12-10-24)17-6-4-5-16(22)13-17/h2-8,13-15,23H,9-12H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.88 g/mol  logS: -4.80967  SlogP: 4.2147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501229  Sterimol/B1: 2.20518  Sterimol/B2: 2.29488  Sterimol/B3: 6.21281
  Sterimol/B4: 6.94906  Sterimol/L: 18.7884 
 
 Surface and Volume Properties
  Accessible surface: 615.248  Positive charged surface: 342.643  Negative charged surface: 266.876  Volume: 352.375
  Hydrophobic surface: 520.402  Hydrophilic surface: 94.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01954377
IBS-ZINC05516036