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PUBCHEM-ZINC03689767

 MMsINC code: MMs03043250
Type: Ionized
Formula: C26H30N3+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccc(N(C)C)cc1)-c1ccccc1
InChI:   InChI=1/C26H29N3/c1-29(2)22-14-11-20(12-15-22)26-23(10-6-7-17-27)24-18-21(13-16-25(24)28-26)19-8-4-3-5-9-19/h3-5,8-9,11-16,18,28H,6-7,10,17,27H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.547 g/mol  logS: -6.52929  SlogP: 5.13247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664607  Sterimol/B1: 2.39843  Sterimol/B2: 4.25783  Sterimol/B3: 4.82803
  Sterimol/B4: 8.65324  Sterimol/L: 20.1517 
 
 Surface and Volume Properties
  Accessible surface: 740.716  Positive charged surface: 543.661  Negative charged surface: 185.688  Volume: 415.875
  Hydrophobic surface: 638.269  Hydrophilic surface: 102.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03043249
PUBCHEM-ZINC03689767