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ENAMINE-ZINC06509457

 MMsINC code: MMs01665840
Type: Neutral
Formula: C21H28N4O4
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)C1CCCCC1)CCCO
InChI:   InChI=1/C21H28N4O4/c22-18-17(24(12-7-13-26)20(28)16-10-5-2-6-11-16)19(27)23-21(29)25(18)14-15-8-3-1-4-9-15/h1,3-4,8-9,16,26H,2,5-7,10-14,22H2,(H,23,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -4.10696  SlogP: 1.9239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188541  Sterimol/B1: 3.39228  Sterimol/B2: 4.54266  Sterimol/B3: 5.86228
  Sterimol/B4: 7.37475  Sterimol/L: 16.0743 
 
 Surface and Volume Properties
  Accessible surface: 625.562  Positive charged surface: 444.134  Negative charged surface: 181.428  Volume: 381.375
  Hydrophobic surface: 432.691  Hydrophilic surface: 192.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.