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PUBCHEM-ZINC05248065

 MMsINC code: MMs03227704
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9179 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: 0.121217  Sterimol/B1: 3.52892  Sterimol/B2: 4.10943  Sterimol/B3: 4.60745
  Sterimol/B4: 5.45534  Sterimol/L: 15.1628 
 
 Surface and Volume Properties
  Accessible surface: 544.283  Positive charged surface: 401.834  Negative charged surface: 137.888  Volume: 302
  Hydrophobic surface: 457.322  Hydrophilic surface: 86.961
 
 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


MMs03227705
PUBCHEM-ZINC05248065