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AURORAFEINCHEMIE-ZINC00210424

 MMsINC code: MMs00446253
Type: Neutral
Formula: C19H25N3O2
SMILES:   OC(=O)C1NC2(CCN(CC2)CCC)c2[nH]c3c(c2C1)cccc3
InChI:   InChI=1/C19H25N3O2/c1-2-9-22-10-7-19(8-11-22)17-14(12-16(21-19)18(23)24)13-5-3-4-6-15(13)20-17/h3-6,16,20-21H,2,7-12H2,1H3,(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -2.72716  SlogP: 2.77937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719893  Sterimol/B1: 2.49504  Sterimol/B2: 4.41621  Sterimol/B3: 4.58256
  Sterimol/B4: 7.62936  Sterimol/L: 16.8952 
 
 Surface and Volume Properties
  Accessible surface: 572.217  Positive charged surface: 394.033  Negative charged surface: 172.24  Volume: 323.125
  Hydrophobic surface: 439.367  Hydrophilic surface: 132.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00446254
AURORAFEINCHEMIE-ZINC00210424