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PUBCHEM-ZINC05848390

 MMsINC code: MMs03415172
Type: Neutral
Formula: C14H27N3
SMILES:   N(CCCNCC1CC1)C1CCCC(N)C=C1
InChI:   InChI=1/C14H27N3/c15-13-3-1-4-14(8-7-13)17-10-2-9-16-11-12-5-6-12/h7-8,12-14,16-17H,1-6,9-11,15H2/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.391 g/mol  logS: -0.90623  SlogP: 1.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037285  Sterimol/B1: 2.49973  Sterimol/B2: 2.66605  Sterimol/B3: 4.08824
  Sterimol/B4: 5.79093  Sterimol/L: 17.6036 
 
 Surface and Volume Properties
  Accessible surface: 543.486  Positive charged surface: 430.981  Negative charged surface: 112.505  Volume: 270.875
  Hydrophobic surface: 383.207  Hydrophilic surface: 160.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03415173
PUBCHEM-ZINC05848390