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PUBCHEM-ZINC03738409

 MMsINC code: MMs03065360
Type: Ionized
Formula: C25H35N3O+2
SMILES:   O(CC[NH+](CC)CC)c1cc(ccc1)C1[NH2+]CCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C25H33N3O/c1-5-28(6-2)12-13-29-20-9-7-8-19(16-20)24-25-21(10-11-26-24)23-18(4)14-17(3)15-22(23)27-25/h7-9,14-16,24,26-27H,5-6,10-13H2,1-4H3/p+2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.575 g/mol  logS: -5.02172  SlogP: 2.39261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104454  Sterimol/B1: 3.52919  Sterimol/B2: 3.59874  Sterimol/B3: 6.66848
  Sterimol/B4: 8.64589  Sterimol/L: 18.0318 
 
 Surface and Volume Properties
  Accessible surface: 724.372  Positive charged surface: 535.044  Negative charged surface: 183.819  Volume: 428.125
  Hydrophobic surface: 612.31  Hydrophilic surface: 112.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03065359
PUBCHEM-ZINC03738409