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IFLAB-ZINC04330346

 MMsINC code: MMs02042274
Type: Neutral
Formula: C21H28N4O2
SMILES:   O=C(Nc1ccc(cc1)C)C(=O)NCC(N(C)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H28N4O2/c1-15-6-10-17(11-7-15)23-21(27)20(26)22-14-19(25(4)5)16-8-12-18(13-9-16)24(2)3/h6-13,19H,14H2,1-5H3,(H,22,26)(H,23,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.481 g/mol  logS: -3.82666  SlogP: 2.51412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391841  Sterimol/B1: 3.59889  Sterimol/B2: 4.00695  Sterimol/B3: 4.6251
  Sterimol/B4: 4.96508  Sterimol/L: 22.1114 
 
 Surface and Volume Properties
  Accessible surface: 681.726  Positive charged surface: 507.193  Negative charged surface: 174.534  Volume: 376.5
  Hydrophobic surface: 588.907  Hydrophilic surface: 92.819
 
 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


MMs02042275
IFLAB-ZINC04330346