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PUBCHEM-ZINC03678464

 MMsINC code: MMs03039963
Type: Ionized
Formula: C26H25N2O3+
SMILES:   O(Cc1ccccc1)c1ccccc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C26H24N2O3/c1-30-26(29)22-15-20-18-11-5-7-13-21(18)27-25(20)24(28-22)19-12-6-8-14-23(19)31-16-17-9-3-2-4-10-17/h2-14,22,24,27-28H,15-16H2,1H3/p+1/t22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.497 g/mol  logS: -5.72203  SlogP: 3.85927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180205  Sterimol/B1: 2.46677  Sterimol/B2: 4.17898  Sterimol/B3: 5.13257
  Sterimol/B4: 10.4353  Sterimol/L: 16.5088 
 
 Surface and Volume Properties
  Accessible surface: 665.664  Positive charged surface: 433.682  Negative charged surface: 227.545  Volume: 412
  Hydrophobic surface: 591.062  Hydrophilic surface: 74.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03039962
PUBCHEM-ZINC03678464