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PUBCHEM-ZINC03738258

 MMsINC code: MMs03065226
Type: Ionized
Formula: C25H33N2O3+
SMILES:   O(CCC(C)C)c1ccc(cc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C25H32N2O3/c1-5-29-18-7-8-21-20(15-18)19-10-12-26-24(25(19)27-21)17-6-9-22(23(14-17)28-4)30-13-11-16(2)3/h6-9,14-16,24,26-27H,5,10-13H2,1-4H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.55 g/mol  logS: -5.53335  SlogP: 4.30447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750975  Sterimol/B1: 2.28514  Sterimol/B2: 4.25337  Sterimol/B3: 4.68465
  Sterimol/B4: 9.09603  Sterimol/L: 21.4268 
 
 Surface and Volume Properties
  Accessible surface: 776.082  Positive charged surface: 599.758  Negative charged surface: 170.831  Volume: 428
  Hydrophobic surface: 643.013  Hydrophilic surface: 133.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03065225
PUBCHEM-ZINC03738258