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PUBCHEM-ZINC06545513

 MMsINC code: MMs03788973
Type: Neutral
Formula: C16H21N3
SMILES:   n1c2c(ccc1C(N1CCCNCC1)C)cccc2
InChI:   InChI=1/C16H21N3/c1-13(19-11-4-9-17-10-12-19)15-8-7-14-5-2-3-6-16(14)18-15/h2-3,5-8,13,17H,4,9-12H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.365 g/mol  logS: -2.44255  SlogP: 2.6866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995406  Sterimol/B1: 2.29632  Sterimol/B2: 2.3746  Sterimol/B3: 4.57623
  Sterimol/B4: 7.00312  Sterimol/L: 13.8208 
 
 Surface and Volume Properties
  Accessible surface: 488.46  Positive charged surface: 348.847  Negative charged surface: 133.351  Volume: 268.5
  Hydrophobic surface: 431.317  Hydrophilic surface: 57.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03788974
PUBCHEM-ZINC06545513