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PUBCHEM-ZINC03631846

MMsINC code: MMs03027864

Type: Ionized
Formula: C20H25N2O2+
SMILES:   OC1c2c(cccc2)C(O)C1([NH+]1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C20H24N2O2/c1-20(18(23)16-9-5-6-10-17(16)19(20)24)22-13-11-21(12-14-22)15-7-3-2-4-8-15/h2-10,18-19,23-24H,11-14H2,1H3/p+1/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=141.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.432 g/mol  logS: -3.14706  SlogP: 1.1218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131757  Sterimol/B1: 2.13266  Sterimol/B2: 3.52951  Sterimol/B3: 4.77963
  Sterimol/B4: 8.18521  Sterimol/L: 14.969 
 
 Surface and Volume Properties
  Accessible surface: 565.085  Positive charged surface: 384.44  Negative charged surface: 180.646  Volume: 331.875
  Hydrophobic surface: 466.874  Hydrophilic surface: 98.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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MMs03027863
PUBCHEM-ZINC03631846