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PUBCHEM-ZINC05817185

 MMsINC code: MMs03396337
Type: Neutral
Formula: C19H26ClN3O
SMILES:   Clc1ccc(cc1)-c1nc2c(n1C)CCN(C2)CC(O)C(C)(C)C
InChI:   InChI=1/C19H26ClN3O/c1-19(2,3)17(24)12-23-10-9-16-15(11-23)21-18(22(16)4)13-5-7-14(20)8-6-13/h5-8,17,24H,9-12H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.89 g/mol  logS: -4.3942  SlogP: 4.13117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480604  Sterimol/B1: 2.11948  Sterimol/B2: 3.8319  Sterimol/B3: 4.96756
  Sterimol/B4: 5.94266  Sterimol/L: 18.7152 
 
 Surface and Volume Properties
  Accessible surface: 613.156  Positive charged surface: 399.588  Negative charged surface: 213.568  Volume: 345.125
  Hydrophobic surface: 509.093  Hydrophilic surface: 104.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03396338
PUBCHEM-ZINC05817185