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CHEMDIV-ZINC06785730

 MMsINC code: MMs01023435
Type: Neutral
Formula: C23H32N4O2
SMILES:   O(C)c1ccc(N2CCN(CC2)CCCNC(=O)Nc2ccc(cc2)CC)cc1
InChI:   InChI=1/C23H32N4O2/c1-3-19-5-7-20(8-6-19)25-23(28)24-13-4-14-26-15-17-27(18-16-26)21-9-11-22(29-2)12-10-21/h5-12H,3-4,13-18H2,1-2H3,(H2,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.535 g/mol  logS: -4.43796  SlogP: 3.59137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225233  Sterimol/B1: 2.73347  Sterimol/B2: 3.01238  Sterimol/B3: 4.67581
  Sterimol/B4: 5.32207  Sterimol/L: 26.7169 
 
 Surface and Volume Properties
  Accessible surface: 752.704  Positive charged surface: 567.791  Negative charged surface: 184.913  Volume: 408
  Hydrophobic surface: 636.842  Hydrophilic surface: 115.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01023436
CHEMDIV-ZINC06785730