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COMGENEX-ZINC04371394

 MMsINC code: MMs01133100
Type: Neutral
Formula: C26H31N3O2
SMILES:   O(C)c1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCN1CCCC1)-c1ccc(cc1)C
InChI:   InChI=1/C26H31N3O2/c1-19-6-10-22(11-7-19)29-20(2)24(26(30)27-14-17-28-15-4-5-16-28)18-25(29)21-8-12-23(31-3)13-9-21/h6-13,18H,4-5,14-17H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -5.37524  SlogP: 4.59534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027809  Sterimol/B1: 2.41898  Sterimol/B2: 3.35235  Sterimol/B3: 3.45047
  Sterimol/B4: 11.1439  Sterimol/L: 20.0937 
 
 Surface and Volume Properties
  Accessible surface: 755.454  Positive charged surface: 540.213  Negative charged surface: 215.241  Volume: 429.375
  Hydrophobic surface: 694.791  Hydrophilic surface: 60.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01133101
COMGENEX-ZINC04371394