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CHEMDIV-ZINC04911572

 MMsINC code: MMs00964916
Type: Neutral
Formula: C26H34N4O
SMILES:   O=C(NCCCN(CC)CC)c1cc(nc2c1cccc2)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C26H34N4O/c1-5-30(6-2)17-9-16-27-26(31)23-18-25(29-24-11-8-7-10-22(23)24)28-21-14-12-20(13-15-21)19(3)4/h7-8,10-15,18-19H,5-6,9,16-17H2,1-4H3,(H,27,31)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.585 g/mol  logS: -6.30957  SlogP: 5.5635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258704  Sterimol/B1: 2.22971  Sterimol/B2: 5.14966  Sterimol/B3: 5.31887
  Sterimol/B4: 7.8542  Sterimol/L: 22.1257 
 
 Surface and Volume Properties
  Accessible surface: 790.427  Positive charged surface: 541.675  Negative charged surface: 243.548  Volume: 442.625
  Hydrophobic surface: 632.681  Hydrophilic surface: 157.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00964917
CHEMDIV-ZINC04911572