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SPECS-ZINC02789344

 MMsINC code: MMs03936379
Type: Neutral
Formula: C26H33N3O2
SMILES:   O(CC(C)C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C26H33N3O2/c1-5-29(6-2)15-14-27-26(30)23-17-25(28-24-13-8-7-12-22(23)24)20-10-9-11-21(16-20)31-18-19(3)4/h7-13,16-17,19H,5-6,14-15,18H2,1-4H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -5.84817  SlogP: 5.0082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243448  Sterimol/B1: 2.18958  Sterimol/B2: 2.54485  Sterimol/B3: 5.18988
  Sterimol/B4: 11.6286  Sterimol/L: 21.8809 
 
 Surface and Volume Properties
  Accessible surface: 795.134  Positive charged surface: 528.63  Negative charged surface: 256.116  Volume: 438.125
  Hydrophobic surface: 648.855  Hydrophilic surface: 146.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03936380
SPECS-ZINC02789344