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PUBCHEM-ZINC00739961

 MMsINC code: MMs02735051
Type: Ionized
Formula: C27H35N2O2+
SMILES:   O1CC[NH+](CC1)CCN(C(=O)c1cc2c(cc1)cccc2)CC=1C2CC(CC=1)C2(C)C
InChI:   InChI=1/C27H34N2O2/c1-27(2)24-10-9-23(25(27)18-24)19-29(12-11-28-13-15-31-16-14-28)26(30)22-8-7-20-5-3-4-6-21(20)17-22/h3-9,17,24-25H,10-16,18-19H2,1-2H3/p+1/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.589 g/mol  logS: -6.68348  SlogP: 3.1895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170946  Sterimol/B1: 3.55335  Sterimol/B2: 5.45552  Sterimol/B3: 5.63273
  Sterimol/B4: 7.34659  Sterimol/L: 16.3587 
 
 Surface and Volume Properties
  Accessible surface: 727.95  Positive charged surface: 482.472  Negative charged surface: 179.439  Volume: 444.375
  Hydrophobic surface: 626.709  Hydrophilic surface: 101.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02735050
PUBCHEM-ZINC00739961