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PUBCHEM-ZINC03620289

 MMsINC code: MMs03024028
Type: Neutral
Formula: C19H27N3O2
SMILES:   O(C)c1ccc(-n2nc(c3CCCCc23)C(O)CNC(C)C)cc1
InChI:   InChI=1/C19H27N3O2/c1-13(2)20-12-18(23)19-16-6-4-5-7-17(16)22(21-19)14-8-10-15(24-3)11-9-14/h8-11,13,18,20,23H,4-7,12H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -3.02328  SlogP: 2.88654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637954  Sterimol/B1: 2.4893  Sterimol/B2: 3.05634  Sterimol/B3: 4.74657
  Sterimol/B4: 9.43013  Sterimol/L: 17.7967 
 
 Surface and Volume Properties
  Accessible surface: 626.84  Positive charged surface: 463.154  Negative charged surface: 163.686  Volume: 339.375
  Hydrophobic surface: 510.438  Hydrophilic surface: 116.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03024029
PUBCHEM-ZINC03620289