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PUBCHEM-ZINC02020716

 MMsINC code: MMs02856004
Type: Ionized
Formula: C20H28NO2+
SMILES:   O(Cc1ccc(cc1)CCC[NH2+]C(CC)CO)c1ccccc1
InChI:   InChI=1/C20H27NO2/c1-2-19(15-22)21-14-6-7-17-10-12-18(13-11-17)16-23-20-8-4-3-5-9-20/h3-5,8-13,19,21-22H,2,6-7,14-16H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.449 g/mol  logS: -3.50895  SlogP: 2.79887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382066  Sterimol/B1: 2.13747  Sterimol/B2: 3.63695  Sterimol/B3: 3.83711
  Sterimol/B4: 6.28062  Sterimol/L: 21.2804 
 
 Surface and Volume Properties
  Accessible surface: 662.261  Positive charged surface: 461.484  Negative charged surface: 200.777  Volume: 343.625
  Hydrophobic surface: 579.751  Hydrophilic surface: 82.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02856003
PUBCHEM-ZINC02020716