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PUBCHEM-ZINC03738589

 MMsINC code: MMs03065430
Type: Ionized
Formula: C25H25N2O3+
SMILES:   O(C)c1cc(ccc1O)C1[NH2+]CCc2c1[nH]c1c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C25H24N2O3/c1-29-23-13-17(7-10-22(23)28)24-25-19(11-12-26-24)20-14-18(8-9-21(20)27-25)30-15-16-5-3-2-4-6-16/h2-10,13-14,24,26-28H,11-12,15H2,1H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.486 g/mol  logS: -5.00229  SlogP: 4.03187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561666  Sterimol/B1: 2.19745  Sterimol/B2: 3.50227  Sterimol/B3: 6.33044
  Sterimol/B4: 6.66304  Sterimol/L: 21.7124 
 
 Surface and Volume Properties
  Accessible surface: 708.275  Positive charged surface: 486.497  Negative charged surface: 216.733  Volume: 396.375
  Hydrophobic surface: 599.449  Hydrophilic surface: 108.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03065429
PUBCHEM-ZINC03738589