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CHEMDIV-ZINC06733147

 MMsINC code: MMs01004670
Type: Neutral
Formula: C21H25N5O3
SMILES:   O=C1N(C2CCCCCC2)C(=O)Nc2nc3cc(NC(=O)CC)c(cc3nc12)C
InChI:   InChI=1/C21H25N5O3/c1-3-17(27)22-14-11-16-15(10-12(14)2)23-18-19(24-16)25-21(29)26(20(18)28)13-8-6-4-5-7-9-13/h10-11,13H,3-9H2,1-2H3,(H,22,27)(H,24,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -4.15334  SlogP: 3.99722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309694  Sterimol/B1: 2.15377  Sterimol/B2: 3.7621  Sterimol/B3: 4.03885
  Sterimol/B4: 7.90015  Sterimol/L: 20.1806 
 
 Surface and Volume Properties
  Accessible surface: 654.112  Positive charged surface: 446.456  Negative charged surface: 207.656  Volume: 367.875
  Hydrophobic surface: 451.777  Hydrophilic surface: 202.335
 
 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.