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PUBCHEM-ZINC05140565

 MMsINC code: MMs03212307
Type: Ionized
Formula: C26H35N2O+
SMILES:   Oc1cc2C34C(C([NH+](CC3)CCc3ccc(N(C)C)cc3)Cc2cc1)CCCC4
InChI:   InChI=1/C26H34N2O/c1-27(2)21-9-6-19(7-10-21)12-15-28-16-14-26-13-4-3-5-23(26)25(28)17-20-8-11-22(29)18-24(20)26/h6-11,18,23,25,29H,3-5,12-17H2,1-2H3/p+1/t23-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.579 g/mol  logS: -4.94444  SlogP: 3.34214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808265  Sterimol/B1: 3.99237  Sterimol/B2: 4.1253  Sterimol/B3: 4.44838
  Sterimol/B4: 6.35753  Sterimol/L: 18.6065 
 
 Surface and Volume Properties
  Accessible surface: 679.389  Positive charged surface: 530.026  Negative charged surface: 149.363  Volume: 417.125
  Hydrophobic surface: 618.476  Hydrophilic surface: 60.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03212306
PUBCHEM-ZINC05140565