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IFLAB-ZINC04330391

 MMsINC code: MMs02042308
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.266 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: 0.0497275  Sterimol/B1: 3.55249  Sterimol/B2: 3.80385  Sterimol/B3: 6.13918
  Sterimol/B4: 7.1428  Sterimol/L: 17.6704 
 
 Surface and Volume Properties
  Accessible surface: 704.756  Positive charged surface: 527.004  Negative charged surface: 177.751  Volume: 395.375
  Hydrophobic surface: 627.792  Hydrophilic surface: 76.964
 
 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


MMs02042309
IFLAB-ZINC04330391