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PUBCHEM-ZINC02019968

 MMsINC code: MMs02855515
Type: Ionized
Formula: C23H34NO2+
SMILES:   O(C(c1c(cccc1C)C)c1c(cccc1C)C)CC(O)C[NH2+]C(C)C
InChI:   InChI=1/C23H33NO2/c1-15(2)24-13-20(25)14-26-23(21-16(3)9-7-10-17(21)4)22-18(5)11-8-12-19(22)6/h7-12,15,20,23-25H,13-14H2,1-6H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.53 g/mol  logS: -5.35909  SlogP: 3.45448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134942  Sterimol/B1: 2.54884  Sterimol/B2: 6.0647  Sterimol/B3: 6.06859
  Sterimol/B4: 6.5463  Sterimol/L: 16.894 
 
 Surface and Volume Properties
  Accessible surface: 643.575  Positive charged surface: 432.769  Negative charged surface: 210.806  Volume: 397.75
  Hydrophobic surface: 567.24  Hydrophilic surface: 76.335
 
 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:


MMs02855514
PUBCHEM-ZINC02019968