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PUBCHEM-ZINC00215712

 MMsINC code: MMs02640674
Type: Neutral
Formula: C13H21N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CN(CCN(C)C)CC
InChI:   InChI=1/C13H21N3O2/c1-4-15(10-9-14(2)3)11-12-5-7-13(8-6-12)16(17)18/h5-8H,4,9-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.33 g/mol  logS: -2.27166  SlogP: 2.2447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132158  Sterimol/B1: 2.22557  Sterimol/B2: 2.86526  Sterimol/B3: 4.21567
  Sterimol/B4: 8.78081  Sterimol/L: 13.6555 
 
 Surface and Volume Properties
  Accessible surface: 499.745  Positive charged surface: 346.243  Negative charged surface: 153.502  Volume: 258.25
  Hydrophobic surface: 386.921  Hydrophilic surface: 112.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02640675
PUBCHEM-ZINC00215712