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PUBCHEM-ZINC03738238

 MMsINC code: MMs03065212
Type: Ionized
Formula: C23H29N2O2+
SMILES:   O(CC(C)C)c1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C23H28N2O2/c1-4-26-18-9-10-21-20(13-18)19-11-12-24-22(23(19)25-21)16-5-7-17(8-6-16)27-14-15(2)3/h5-10,13,15,22,24-25H,4,11-12,14H2,1-3H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.497 g/mol  logS: -4.6543  SlogP: 3.90577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474141  Sterimol/B1: 2.82246  Sterimol/B2: 2.92512  Sterimol/B3: 4.47785
  Sterimol/B4: 8.51723  Sterimol/L: 20.8756 
 
 Surface and Volume Properties
  Accessible surface: 703.391  Positive charged surface: 515.199  Negative charged surface: 182.798  Volume: 384.25
  Hydrophobic surface: 577.915  Hydrophilic surface: 125.476
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03065211
PUBCHEM-ZINC03738238