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CHEMDIV-ZINC04192738

 MMsINC code: MMs00931874
Type: Neutral
Formula: C17H18N2O3
SMILES:   O=C1N2C(CCCC2)C(c2c1n(c1c2cccc1)C)C(O)=O
InChI:   InChI=1/C17H18N2O3/c1-18-11-7-3-2-6-10(11)13-14(17(21)22)12-8-4-5-9-19(12)16(20)15(13)18/h2-3,6-7,12,14H,4-5,8-9H2,1H3,(H,21,22)/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -2.57027  SlogP: 2.714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794839  Sterimol/B1: 1.969  Sterimol/B2: 3.53208  Sterimol/B3: 3.53901
  Sterimol/B4: 8.14546  Sterimol/L: 14.1031 
 
 Surface and Volume Properties
  Accessible surface: 493.275  Positive charged surface: 340.716  Negative charged surface: 148.087  Volume: 280.125
  Hydrophobic surface: 385.815  Hydrophilic surface: 107.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00931875
CHEMDIV-ZINC04192738