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AURORAFEINCHEMIE-ZINC04026373

 MMsINC code: MMs00461671
Type: Neutral
Formula: C18H21N3O2
SMILES:   O=C1N(CCN(C)C)C(=O)C2C1CCc1[nH]c3c(c12)cccc3
InChI:   InChI=1/C18H21N3O2/c1-20(2)9-10-21-17(22)12-7-8-14-15(16(12)18(21)23)11-5-3-4-6-13(11)19-14/h3-6,12,16,19H,7-10H2,1-2H3/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -2.38003  SlogP: 1.74427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110965  Sterimol/B1: 2.11549  Sterimol/B2: 5.03472  Sterimol/B3: 5.45217
  Sterimol/B4: 5.59964  Sterimol/L: 15.1093 
 
 Surface and Volume Properties
  Accessible surface: 541.906  Positive charged surface: 400.859  Negative charged surface: 136.716  Volume: 302.5
  Hydrophobic surface: 465.082  Hydrophilic surface: 76.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00461672
AURORAFEINCHEMIE-ZINC04026373