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IFLAB-ZINC04330386

 MMsINC code: MMs02042306
Type: Neutral
Formula: C22H30N4O2
SMILES:   O=C(Nc1cccc(C)c1C)C(=O)NCC(N(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H30N4O2/c1-15-8-7-9-19(16(15)2)24-22(28)21(27)23-14-20(26(5)6)17-10-12-18(13-11-17)25(3)4/h7-13,20H,14H2,1-6H3,(H,23,27)(H,24,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.508 g/mol  logS: -3.98713  SlogP: 2.82254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031891  Sterimol/B1: 3.24917  Sterimol/B2: 3.29618  Sterimol/B3: 4.0694
  Sterimol/B4: 6.64466  Sterimol/L: 21.7863 
 
 Surface and Volume Properties
  Accessible surface: 696.919  Positive charged surface: 517.507  Negative charged surface: 179.411  Volume: 390.125
  Hydrophobic surface: 615.195  Hydrophilic surface: 81.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02042307
IFLAB-ZINC04330386