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PUBCHEM-ZINC03687385

 MMsINC code: MMs03042017
Type: Ionized
Formula: C25H30N3O2+
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(cc(OCC)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C25H29N3O2/c1-3-29-17-10-12-22-21(16-17)19(8-5-6-14-26)24(28-22)20-11-13-23(30-4-2)25-18(20)9-7-15-27-25/h7,9-13,15-16,28H,3-6,8,14,26H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.51922  SlogP: 4.74507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109287  Sterimol/B1: 3.80007  Sterimol/B2: 4.26168  Sterimol/B3: 5.58081
  Sterimol/B4: 9.29084  Sterimol/L: 20.5207 
 
 Surface and Volume Properties
  Accessible surface: 763.492  Positive charged surface: 582.427  Negative charged surface: 174.261  Volume: 417.375
  Hydrophobic surface: 586.635  Hydrophilic surface: 176.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042016
PUBCHEM-ZINC03687385