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PUBCHEM-ZINC03689251

 MMsINC code: MMs03042975
Type: Ionized
Formula: C26H32N3O+
SMILES:   O(C)c1c2ncccc2c(cc1)-c1[nH]c2c(cccc2C(CC)C)c1CCCC[NH3+]
InChI:   InChI=1/C26H31N3O/c1-4-17(2)18-10-7-11-20-19(9-5-6-15-27)25(29-24(18)20)22-13-14-23(30-3)26-21(22)12-8-16-28-26/h7-8,10-14,16-17,29H,4-6,9,15,27H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.562 g/mol  logS: -6.52055  SlogP: 5.46977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208865  Sterimol/B1: 2.46405  Sterimol/B2: 6.62227  Sterimol/B3: 7.53218
  Sterimol/B4: 7.94774  Sterimol/L: 15.5233 
 
 Surface and Volume Properties
  Accessible surface: 744.749  Positive charged surface: 575.506  Negative charged surface: 162.777  Volume: 428.375
  Hydrophobic surface: 586.835  Hydrophilic surface: 157.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03042974
PUBCHEM-ZINC03689251