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PUBCHEM-ZINC06092883

 MMsINC code: MMs03539058
Type: Neutral
Formula: C16H26N4
SMILES:   N1CCN(CC1)Cc1ccc(cc1)CN1CCNCC1
InChI:   InChI=1/C16H26N4/c1-2-16(14-20-11-7-18-8-12-20)4-3-15(1)13-19-9-5-17-6-10-19/h1-4,17-18H,5-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.412 g/mol  logS: -0.95934  SlogP: 1.0298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726674  Sterimol/B1: 2.42214  Sterimol/B2: 3.22155  Sterimol/B3: 3.89839
  Sterimol/B4: 4.81533  Sterimol/L: 16.9386 
 
 Surface and Volume Properties
  Accessible surface: 544.17  Positive charged surface: 476.798  Negative charged surface: 67.372  Volume: 295.25
  Hydrophobic surface: 466.171  Hydrophilic surface: 77.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03539059
PUBCHEM-ZINC06092883