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NCID-ZINC04722980

 MMsINC code: MMs02397961
Type: Neutral
Formula: C14H21N3O2
SMILES:   ON(N=O)C(C(N1CCCCC1)c1ccccc1)C
InChI:   InChI=1/C14H21N3O2/c1-12(17(19)15-18)14(13-8-4-2-5-9-13)16-10-6-3-7-11-16/h2,4-5,8-9,12,14,19H,3,6-7,10-11H2,1H3/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.341 g/mol  logS: -2.26579  SlogP: 3.0702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288629  Sterimol/B1: 2.25056  Sterimol/B2: 3.76999  Sterimol/B3: 3.97938
  Sterimol/B4: 8.69895  Sterimol/L: 12.3932 
 
 Surface and Volume Properties
  Accessible surface: 475.836  Positive charged surface: 306.915  Negative charged surface: 168.921  Volume: 260.875
  Hydrophobic surface: 420.931  Hydrophilic surface: 54.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02397962
NCID-ZINC04722980