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CHEMDIV-ZINC03050910

 MMsINC code: MMs00908490
Type: Neutral
Formula: C20H28N4O2
SMILES:   O(CC)c1ccc(NC(=O)N(C(C)c2ccncc2)CCN(C)C)cc1
InChI:   InChI=1/C20H28N4O2/c1-5-26-19-8-6-18(7-9-19)22-20(25)24(15-14-23(3)4)16(2)17-10-12-21-13-11-17/h6-13,16H,5,14-15H2,1-4H3,(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -2.43465  SlogP: 3.7325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972054  Sterimol/B1: 4.26606  Sterimol/B2: 4.43648  Sterimol/B3: 6.5839
  Sterimol/B4: 6.61526  Sterimol/L: 16.6215 
 
 Surface and Volume Properties
  Accessible surface: 653.304  Positive charged surface: 494.943  Negative charged surface: 158.362  Volume: 365.875
  Hydrophobic surface: 560.795  Hydrophilic surface: 92.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00908491
CHEMDIV-ZINC03050910