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CHEMDIV-ZINC04733936

 MMsINC code: MMs00946092
Type: Ionized
Formula: C26H36N5O4+
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCC[NH+]1CCN(CC1)C)c1ccc
nc1
InChI:   InChI=1/C26H35N5O4/c1-29-11-13-31(14-12-29)10-6-9-28-25(32)23-19-15-21(34-3)22(35-4)16-20(19)26(33)30(2)24(23)18-7-5-8-27-17-18/h5,7-8,15-17,23-24H,6,9-14H2,1-4H3,(H,28,32)/p+1/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.605 g/mol  logS: -2.38854  SlogP: 0.4414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133099  Sterimol/B1: 4.512  Sterimol/B2: 6.36349  Sterimol/B3: 6.43793
  Sterimol/B4: 6.6861  Sterimol/L: 20.1374 
 
 Surface and Volume Properties
  Accessible surface: 813.883  Positive charged surface: 694.398  Negative charged surface: 119.485  Volume: 482.875
  Hydrophobic surface: 697.487  Hydrophilic surface: 116.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs00946091
CHEMDIV-ZINC04733936