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PUBCHEM-ZINC00300024

 MMsINC code: MMs02651737
Type: Neutral
Formula: C17H27N3
SMILES:   n1ccc(cc1)CN1CCN(CC1)C1CC(CCC1)C
InChI:   InChI=1/C17H27N3/c1-15-3-2-4-17(13-15)20-11-9-19(10-12-20)14-16-5-7-18-8-6-16/h5-8,15,17H,2-4,9-14H2,1H3/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.424 g/mol  logS: -2.03128  SlogP: 3.0443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118669  Sterimol/B1: 2.77181  Sterimol/B2: 3.11856  Sterimol/B3: 5.15921
  Sterimol/B4: 6.14746  Sterimol/L: 15.2914 
 
 Surface and Volume Properties
  Accessible surface: 539.067  Positive charged surface: 451.55  Negative charged surface: 87.5169  Volume: 297
  Hydrophobic surface: 492.73  Hydrophilic surface: 46.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02651738
PUBCHEM-ZINC00300024