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PUBCHEM-ZINC03738217

 MMsINC code: MMs03065196
Type: Ionized
Formula: C23H29N2O3+
SMILES:   O(CC(C)C)c1ccc(cc1OC)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C23H28N2O3/c1-14(2)13-28-20-8-5-15(11-21(20)27-4)22-23-17(9-10-24-22)18-12-16(26-3)6-7-19(18)25-23/h5-8,11-12,14,22,24-25H,9-10,13H2,1-4H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.496 g/mol  logS: -4.37747  SlogP: 3.52427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945715  Sterimol/B1: 3.58978  Sterimol/B2: 3.85771  Sterimol/B3: 4.91604
  Sterimol/B4: 7.46714  Sterimol/L: 19.2158 
 
 Surface and Volume Properties
  Accessible surface: 706.924  Positive charged surface: 561.281  Negative charged surface: 140.317  Volume: 389.5
  Hydrophobic surface: 599.051  Hydrophilic surface: 107.873
 
 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:


MMs03065195
PUBCHEM-ZINC03738217