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PUBCHEM-ZINC01889603

 MMsINC code: MMs02828779
Type: Ionized
Formula: C18H30N3O2+
SMILES:   O(CCCNC(=O)NCC)c1cc(ccc1)C[NH+]1CCCCC1
InChI:   InChI=1/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.79812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.457 g/mol  logS: -2.57924  SlogP: 1.6098  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0276397  Sterimol/B1: 2.68935  Sterimol/B2: 3.17197  Sterimol/B3: 4.02371
  Sterimol/B4: 7.11936  Sterimol/L: 22.2559 
 
 Surface and Volume Properties
  Accessible surface: 664.245  Positive charged surface: 525.551  Negative charged surface: 138.694  Volume: 344.125
  Hydrophobic surface: 545.969  Hydrophilic surface: 118.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02828778
PUBCHEM-ZINC01889603