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IBS-ZINC02425876

 MMsINC code: MMs01860075
Type: Neutral
Formula: C22H28N4O3
SMILES:   O1CCN(CC1)CCCn1cc2N(C)C(=O)N(C)C(=O)c2c1-c1ccc(cc1)C
InChI:   InChI=1/C22H28N4O3/c1-16-5-7-17(8-6-16)20-19-18(23(2)22(28)24(3)21(19)27)15-26(20)10-4-9-25-11-13-29-14-12-25/h5-8,15H,4,9-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -3.32339  SlogP: 3.09402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108203  Sterimol/B1: 2.0373  Sterimol/B2: 3.99454  Sterimol/B3: 4.07309
  Sterimol/B4: 11.3501  Sterimol/L: 17.1696 
 
 Surface and Volume Properties
  Accessible surface: 680.773  Positive charged surface: 540.018  Negative charged surface: 140.755  Volume: 390.75
  Hydrophobic surface: 590.74  Hydrophilic surface: 90.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01860076
IBS-ZINC02425876