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PUBCHEM-ZINC02017686

 MMsINC code: MMs02853412
Type: Neutral
Formula: C18H27N3O3
SMILES:   Oc1c(c2c([nH]c(C)c2C(OCC)=O)cc1CN(C)C)CN(C)C
InChI:   InChI=1/C18H27N3O3/c1-7-24-18(23)15-11(2)19-14-8-12(9-20(3)4)17(22)13(16(14)15)10-21(5)6/h8,19,22H,7,9-10H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.432 g/mol  logS: -2.07806  SlogP: 3.01462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948265  Sterimol/B1: 2.26933  Sterimol/B2: 5.0561  Sterimol/B3: 5.23534
  Sterimol/B4: 6.40661  Sterimol/L: 16.0482 
 
 Surface and Volume Properties
  Accessible surface: 596.517  Positive charged surface: 475.355  Negative charged surface: 116.024  Volume: 338.875
  Hydrophobic surface: 489.625  Hydrophilic surface: 106.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02853413
PUBCHEM-ZINC02017686