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PUBCHEM-ZINC01019570

 MMsINC code: MMs02758610
Type: Ionized
Formula: C21H29N2O3-
SMILES:   O=C(N1CCN(CC1)c1ccc(cc1)CCC)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C21H30N2O3/c1-2-5-16-8-10-17(11-9-16)22-12-14-23(15-13-22)20(24)18-6-3-4-7-19(18)21(25)26/h8-11,18-19H,2-7,12-15H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.474 g/mol  logS: -4.38414  SlogP: 1.84397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464088  Sterimol/B1: 3.40527  Sterimol/B2: 3.57466  Sterimol/B3: 4.46234
  Sterimol/B4: 4.97003  Sterimol/L: 19.8695 
 
 Surface and Volume Properties
  Accessible surface: 639.533  Positive charged surface: 460.433  Negative charged surface: 179.1  Volume: 366.875
  Hydrophobic surface: 522.146  Hydrophilic surface: 117.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02758609
PUBCHEM-ZINC01019570