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PUBCHEM-ZINC03689359

 MMsINC code: MMs03043033
Type: Ionized
Formula: C24H33N2O+
SMILES:   O(C)c1c(cccc1C)-c1[nH]c2c(cccc2CCCC)c1CCCC[NH3+]
InChI:   InChI=1/C24H32N2O/c1-4-5-11-18-12-9-14-19-20(13-6-7-16-25)23(26-22(18)19)21-15-8-10-17(2)24(21)27-3/h8-10,12,14-15,26H,4-7,11,13,16,25H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.541 g/mol  logS: -6.09248  SlogP: 5.05906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160483  Sterimol/B1: 2.16372  Sterimol/B2: 4.66539  Sterimol/B3: 7.09164
  Sterimol/B4: 9.35966  Sterimol/L: 17.2509 
 
 Surface and Volume Properties
  Accessible surface: 708.147  Positive charged surface: 538.295  Negative charged surface: 166.345  Volume: 407.25
  Hydrophobic surface: 593.519  Hydrophilic surface: 114.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03043032
PUBCHEM-ZINC03689359