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PUBCHEM-ZINC00005922

 MMsINC code: MMs02626151
Type: Neutral
Formula: C17H18N2O3
SMILES:   O1C2C3N(C(CC(OC(=O)c4c5c([nH]c4)cccc5)C3)C12)C
InChI:   InChI=1/C17H18N2O3/c1-19-13-6-9(7-14(19)16-15(13)22-16)21-17(20)11-8-18-12-5-3-2-4-10(11)12/h2-5,8-9,13-16,18H,6-7H2,1H3/t9-,13+,14-,15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -2.9471  SlogP: 1.9371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0500164  Sterimol/B1: 2.83843  Sterimol/B2: 4.00419  Sterimol/B3: 4.29019
  Sterimol/B4: 4.64857  Sterimol/L: 16.4478 
 
 Surface and Volume Properties
  Accessible surface: 521.013  Positive charged surface: 344.037  Negative charged surface: 171.473  Volume: 281
  Hydrophobic surface: 429.713  Hydrophilic surface: 91.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02626152
PUBCHEM-ZINC00005922