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PUBCHEM-ZINC03687685

 MMsINC code: MMs03042209
Type: Ionized
Formula: C27H28N3O+
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(ccc3c2cccc3)c1CCCC[NH3+]
InChI:   InChI=1/C27H27N3O/c1-2-31-24-15-14-23(21-11-7-17-29-27(21)24)26-20(10-5-6-16-28)22-13-12-18-8-3-4-9-19(18)25(22)30-26/h3-4,7-9,11-15,17,30H,2,5-6,10,16,28H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.541 g/mol  logS: -7.01951  SlogP: 5.49957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15677  Sterimol/B1: 2.39719  Sterimol/B2: 2.60862  Sterimol/B3: 7.33947
  Sterimol/B4: 10.4755  Sterimol/L: 18.2101 
 
 Surface and Volume Properties
  Accessible surface: 735.536  Positive charged surface: 521.512  Negative charged surface: 195.909  Volume: 422.5
  Hydrophobic surface: 597.799  Hydrophilic surface: 137.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03042208
PUBCHEM-ZINC03687685