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CHEMDIV-ZINC06733124

 MMsINC code: MMs01004647
Type: Neutral
Formula: C21H25N5O3
SMILES:   O=C1N(CC=C)C(=O)Nc2nc3cc(NC(=O)CCCCCC)c(cc3nc12)C
InChI:   InChI=1/C21H25N5O3/c1-4-6-7-8-9-17(27)22-14-12-16-15(11-13(14)3)23-18-19(24-16)25-21(29)26(10-5-2)20(18)28/h5,11-12H,2,4,6-10H2,1,3H3,(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)=67.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.463 g/mol  logS: -4.72409  SlogP: 4.02082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187352  Sterimol/B1: 2.55522  Sterimol/B2: 3.19595  Sterimol/B3: 3.59457
  Sterimol/B4: 8.88213  Sterimol/L: 22.8075 
 
 Surface and Volume Properties
  Accessible surface: 712.449  Positive charged surface: 481.815  Negative charged surface: 230.634  Volume: 376.375
  Hydrophobic surface: 442.654  Hydrophilic surface: 269.795
 
 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.