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ENAMINE-ZINC03451063

 MMsINC code: MMs01450633
Type: Neutral
Formula: C19H21N2O3+
SMILES:   o1c2c(cc1C(=O)NCC([NH+]1CCCC1)c1occc1)cccc2
InChI:   InChI=1/C19H20N2O3/c22-19(18-12-14-6-1-2-7-16(14)24-18)20-13-15(17-8-5-11-23-17)21-9-3-4-10-21/h1-2,5-8,11-12,15H,3-4,9-10,13H2,(H,20,22)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.388 g/mol  logS: -5.07461  SlogP: 2.2711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657247  Sterimol/B1: 3.00225  Sterimol/B2: 3.78865  Sterimol/B3: 4.01616
  Sterimol/B4: 6.40483  Sterimol/L: 17.2192 
 
 Surface and Volume Properties
  Accessible surface: 595.305  Positive charged surface: 387.081  Negative charged surface: 202.415  Volume: 322
  Hydrophobic surface: 527.071  Hydrophilic surface: 68.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01450634
ENAMINE-ZINC03451063