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CHEMDIV-ZINC05459366

 MMsINC code: MMs00996198
Type: Neutral
Formula: C20H27N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCC(C)C)N(C)C(=O)NC2=O)c1cc(ccc1)C
InChI:   InChI=1/C20H27N5O4/c1-12(2)9-21-19-22-17-16(18(27)23-20(28)24(17)4)25(19)10-14(26)11-29-15-7-5-6-13(3)8-15/h5-8,12,14,26H,9-11H2,1-4H3,(H,21,22)(H,23,27,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.467 g/mol  logS: -4.03937  SlogP: 2.26532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696888  Sterimol/B1: 2.36602  Sterimol/B2: 5.91974  Sterimol/B3: 6.62035
  Sterimol/B4: 7.39993  Sterimol/L: 17.9431 
 
 Surface and Volume Properties
  Accessible surface: 702.547  Positive charged surface: 485.231  Negative charged surface: 217.316  Volume: 383.625
  Hydrophobic surface: 490.72  Hydrophilic surface: 211.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.