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IBS-ZINC01784948

 MMsINC code: MMs01774704
Type: Ionized
Formula: C26H33N4O+
SMILES:   O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)C[NH+]1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C26H32N4O/c1-18-7-8-23-21(15-18)22-16-30(10-9-24(22)27-23)26(31)17-28-11-13-29(14-12-28)25-6-4-5-19(2)20(25)3/h4-8,15,27H,9-14,16-17H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.577 g/mol  logS: -4.90411  SlogP: 2.64933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694849  Sterimol/B1: 2.06455  Sterimol/B2: 3.84358  Sterimol/B3: 5.36759
  Sterimol/B4: 8.08656  Sterimol/L: 21.5048 
 
 Surface and Volume Properties
  Accessible surface: 742.272  Positive charged surface: 533.398  Negative charged surface: 203.951  Volume: 436.875
  Hydrophobic surface: 652.986  Hydrophilic surface: 89.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01774703
IBS-ZINC01784948