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PUBCHEM-ZINC03689800

 MMsINC code: MMs03043266
Type: Ionized
Formula: C26H30N3+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1cc(N(C)C)ccc1)-c1ccccc1
InChI:   InChI=1/C26H29N3/c1-29(2)22-12-8-11-21(17-22)26-23(13-6-7-16-27)24-18-20(14-15-25(24)28-26)19-9-4-3-5-10-19/h3-5,8-12,14-15,17-18,28H,6-7,13,16,27H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2945 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: 0.0977278  Sterimol/B1: 3.60392  Sterimol/B2: 4.7186  Sterimol/B3: 5.38496
  Sterimol/B4: 8.93987  Sterimol/L: 19.4911 
 
 Surface and Volume Properties
  Accessible surface: 748.253  Positive charged surface: 549.69  Negative charged surface: 190.156  Volume: 416.5
  Hydrophobic surface: 645.943  Hydrophilic surface: 102.31
 
 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:


MMs03043265
PUBCHEM-ZINC03689800