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PUBCHEM-ZINC03678670

 MMsINC code: MMs03040172
Type: Ionized
Formula: C22H25N2O3+
SMILES:   O(C)c1cc(cc(C)c1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O)C
InChI:   InChI=1/C22H24N2O3/c1-12-9-13(2)19(18(10-12)26-3)21-20-15(11-17(24-21)22(25)27-4)14-7-5-6-8-16(14)23-20/h5-10,17,21,23-24H,11H2,1-4H3/p+1/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -4.90197  SlogP: 2.63931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241726  Sterimol/B1: 4.04039  Sterimol/B2: 5.2944  Sterimol/B3: 5.8161
  Sterimol/B4: 8.4212  Sterimol/L: 15.4136 
 
 Surface and Volume Properties
  Accessible surface: 645.746  Positive charged surface: 447.93  Negative charged surface: 192.145  Volume: 362.875
  Hydrophobic surface: 583.495  Hydrophilic surface: 62.251
 
 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:


MMs03040171
PUBCHEM-ZINC03678670