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PUBCHEM-ZINC02020984

 MMsINC code: MMs02856287
Type: Neutral
Formula: C17H29N3O
SMILES:   O=C(NCCN(CC)CC)c1ccc(NCCCC)cc1
InChI:   InChI=1/C17H29N3O/c1-4-7-12-18-16-10-8-15(9-11-16)17(21)19-13-14-20(5-2)6-3/h8-11,18H,4-7,12-14H2,1-3H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.439 g/mol  logS: -2.92398  SlogP: 2.9702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234101  Sterimol/B1: 3.17486  Sterimol/B2: 3.46778  Sterimol/B3: 3.92133
  Sterimol/B4: 6.44254  Sterimol/L: 20.2599 
 
 Surface and Volume Properties
  Accessible surface: 634.455  Positive charged surface: 462.205  Negative charged surface: 172.25  Volume: 323.25
  Hydrophobic surface: 502.838  Hydrophilic surface: 131.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02856288
PUBCHEM-ZINC02020984