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CHEMBLOCK-ZINC04486586

 MMsINC code: MMs00553797
Type: Ionized
Formula: C21H29ClN3O2+
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)CNCC1[NH+](CCC1)CC
InChI:   InChI=1/C21H28ClN3O2/c1-3-25-10-4-5-18(25)14-23-12-16-6-8-19(20(11-16)26-2)27-15-17-7-9-21(22)24-13-17/h6-9,11,13,18,23H,3-5,10,12,14-15H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.935 g/mol  logS: -3.53454  SlogP: 3.0122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509509  Sterimol/B1: 2.53654  Sterimol/B2: 3.88962  Sterimol/B3: 5.48999
  Sterimol/B4: 5.50589  Sterimol/L: 22.2317 
 
 Surface and Volume Properties
  Accessible surface: 717.953  Positive charged surface: 504.5  Negative charged surface: 213.453  Volume: 390.375
  Hydrophobic surface: 625.556  Hydrophilic surface: 92.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs00553796
CHEMBLOCK-ZINC04486586