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NCID-ZINC01733779

 MMsINC code: MMs02356165
Type: Tautomer
Formula: C19H26ClN3
SMILES:   Clc1cc2nccc(NC3CC(N(CC)CC)CCC3)c2cc1
InChI:   InChI=1/C19H26ClN3/c1-3-23(4-2)16-7-5-6-15(13-16)22-18-10-11-21-19-12-14(20)8-9-17(18)19/h8-12,15-16H,3-7,13H2,1-2H3,(H,21,22)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.891 g/mol  logS: -4.0124  SlogP: 4.9531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895884  Sterimol/B1: 2.71788  Sterimol/B2: 3.98833  Sterimol/B3: 4.25377
  Sterimol/B4: 7.66603  Sterimol/L: 16.0344 
 
 Surface and Volume Properties
  Accessible surface: 577.742  Positive charged surface: 364.386  Negative charged surface: 208.222  Volume: 334.875
  Hydrophobic surface: 509.039  Hydrophilic surface: 68.703
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02356164
NCID-ZINC01733779