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CHEMDIV-ZINC06733140

 MMsINC code: MMs01004663
Type: Neutral
Formula: C20H23N5O3
SMILES:   O=C1N(C2CCCCC2)C(=O)Nc2nc3cc(NC(=O)CC)c(cc3nc12)C
InChI:   InChI=1/C20H23N5O3/c1-3-16(26)21-13-10-15-14(9-11(13)2)22-17-18(23-15)24-20(28)25(19(17)27)12-7-5-4-6-8-12/h9-10,12H,3-8H2,1-2H3,(H,21,26)(H,23,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.436 g/mol  logS: -3.63812  SlogP: 3.60712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267102  Sterimol/B1: 2.15002  Sterimol/B2: 3.3582  Sterimol/B3: 3.8571
  Sterimol/B4: 8.04434  Sterimol/L: 19.9784 
 
 Surface and Volume Properties
  Accessible surface: 637.465  Positive charged surface: 435.973  Negative charged surface: 201.492  Volume: 352.25
  Hydrophobic surface: 435.584  Hydrophilic surface: 201.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.