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CHEMDIV-ZINC06807052

 MMsINC code: MMs01034524
Type: Neutral
Formula: C26H27N5O
SMILES:   O=C(NCCCN1CCc2c(C1)cccc2)c1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C26H27N5O/c32-25(27-14-8-15-29-18-13-21-9-4-5-10-22(21)20-29)24-19-28-31(23-11-2-1-3-12-23)26(24)30-16-6-7-17-30/h1-7,9-12,16-17,19H,8,13-15,18,20H2,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.536 g/mol  logS: -4.2087  SlogP: 4.10757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208375  Sterimol/B1: 3.14425  Sterimol/B2: 3.48498  Sterimol/B3: 3.85976
  Sterimol/B4: 7.57018  Sterimol/L: 22.505 
 
 Surface and Volume Properties
  Accessible surface: 736.144  Positive charged surface: 475.668  Negative charged surface: 260.477  Volume: 423.875
  Hydrophobic surface: 665.367  Hydrophilic surface: 70.777
 
 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


MMs01034525
CHEMDIV-ZINC06807052