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NCID-ZINC01698589

 MMsINC code: MMs02328858
Type: Neutral
Formula: C15H20N2O4
SMILES:   O(C(=O)c1c2cc(N(CCO)CCO)ccc2[nH]c1)CC
InChI:   InChI=1/C15H20N2O4/c1-2-21-15(20)13-10-16-14-4-3-11(9-12(13)14)17(5-7-18)6-8-19/h3-4,9-10,16,18-19H,2,5-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.335 g/mol  logS: -1.90605  SlogP: 1.1356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757403  Sterimol/B1: 3.87585  Sterimol/B2: 4.01736  Sterimol/B3: 4.33397
  Sterimol/B4: 6.40508  Sterimol/L: 15.6947 
 
 Surface and Volume Properties
  Accessible surface: 554.385  Positive charged surface: 406.632  Negative charged surface: 141.777  Volume: 282.875
  Hydrophobic surface: 344.771  Hydrophilic surface: 209.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.