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PUBCHEM-ZINC03690176

 MMsINC code: MMs03043460
Type: Ionized
Formula: C25H30N3O2+
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(cc(OC)cc2C)c1CCCC[NH3+]
InChI:   InChI=1/C25H29N3O2/c1-4-30-22-11-10-20(18-9-7-13-27-25(18)22)24-19(8-5-6-12-26)21-15-17(29-3)14-16(2)23(21)28-24/h7,9-11,13-15,28H,4-6,8,12,26H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -5.35248  SlogP: 4.66339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144977  Sterimol/B1: 2.73683  Sterimol/B2: 3.59341  Sterimol/B3: 7.14636
  Sterimol/B4: 9.6011  Sterimol/L: 18.9374 
 
 Surface and Volume Properties
  Accessible surface: 744.008  Positive charged surface: 582.885  Negative charged surface: 154.669  Volume: 415.875
  Hydrophobic surface: 597.935  Hydrophilic surface: 146.073
 
 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:


MMs03043459
PUBCHEM-ZINC03690176