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CHEMDIV-ZINC05142877

 MMsINC code: MMs00991653
Type: Neutral
Formula: C20H27N3O2
SMILES:   O=C(c1ccccc1C)c1n(ccc1)CC(=O)NCCN(CC)CC
InChI:   InChI=1/C20H27N3O2/c1-4-22(5-2)14-12-21-19(24)15-23-13-8-11-18(23)20(25)17-10-7-6-9-16(17)3/h6-11,13H,4-5,12,14-15H2,1-3H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -3.14664  SlogP: 2.75192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756569  Sterimol/B1: 2.1194  Sterimol/B2: 5.17072  Sterimol/B3: 5.59897
  Sterimol/B4: 5.67335  Sterimol/L: 17.5117 
 
 Surface and Volume Properties
  Accessible surface: 661.395  Positive charged surface: 438.389  Negative charged surface: 223.007  Volume: 357.5
  Hydrophobic surface: 542.251  Hydrophilic surface: 119.144
 
 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


MMs00991654
CHEMDIV-ZINC05142877