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IBS-ZINC05345436

 MMsINC code: MMs01941211
Type: Neutral
Formula: C18H25N3O2
SMILES:   O(C)c1cc2c([nH]c(C(=O)N(C)C3CCN(CC3)C)c2C)cc1
InChI:   InChI=1/C18H25N3O2/c1-12-15-11-14(23-4)5-6-16(15)19-17(12)18(22)21(3)13-7-9-20(2)10-8-13/h5-6,11,13,19H,7-10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.52896  SlogP: 2.65112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374038  Sterimol/B1: 2.02645  Sterimol/B2: 3.56529  Sterimol/B3: 3.88792
  Sterimol/B4: 6.55954  Sterimol/L: 19.0265 
 
 Surface and Volume Properties
  Accessible surface: 576.758  Positive charged surface: 445.418  Negative charged surface: 126.495  Volume: 320.75
  Hydrophobic surface: 509.84  Hydrophilic surface: 66.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01941212
IBS-ZINC05345436