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PUBCHEM-ZINC04039429

 MMsINC code: MMs03088022
Type: Neutral
Formula: C26H27N5O4
SMILES:   O=C1N(CC(OCc2ccccc2)=O)C(=O)N(c2nc3n(c12)CC(CN3c1cc(ccc1)C)C
)C
InChI:   InChI=1/C26H27N5O4/c1-17-8-7-11-20(12-17)29-13-18(2)14-30-22-23(27-25(29)30)28(3)26(34)31(24(22)33)15-21(32)35-16-19-9-5-4-6-10-19/h4-12,18H,13-16H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.533 g/mol  logS: -6.24371  SlogP: 4.26752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0223235  Sterimol/B1: 2.14647  Sterimol/B2: 3.07722  Sterimol/B3: 3.49699
  Sterimol/B4: 10.0147  Sterimol/L: 22.438 
 
 Surface and Volume Properties
  Accessible surface: 772.893  Positive charged surface: 499.313  Negative charged surface: 273.58  Volume: 445.25
  Hydrophobic surface: 624.508  Hydrophilic surface: 148.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.