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PUBCHEM-ZINC06205220

 MMsINC code: MMs03612928
Type: Neutral
Formula: C17H29N3O
SMILES:   O(CCN(CC)CC)c1cc(ccc1)CN1CCNCC1
InChI:   InChI=1/C17H29N3O/c1-3-19(4-2)12-13-21-17-7-5-6-16(14-17)15-20-10-8-18-9-11-20/h5-7,14,18H,3-4,8-13,15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.439 g/mol  logS: -1.7748  SlogP: 2.0788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876123  Sterimol/B1: 2.76391  Sterimol/B2: 5.05409  Sterimol/B3: 5.26718
  Sterimol/B4: 5.38185  Sterimol/L: 15.6411 
 
 Surface and Volume Properties
  Accessible surface: 594.618  Positive charged surface: 484.829  Negative charged surface: 109.789  Volume: 316.625
  Hydrophobic surface: 511.128  Hydrophilic surface: 83.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03612929
PUBCHEM-ZINC06205220