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CHEMDIV-ZINC02933981

 MMsINC code: MMs00893911
Type: Neutral
Formula: C20H28N4O2
SMILES:   O(CC)c1ccc(NC(=O)N(C(C)c2cccnc2)CCN(C)C)cc1
InChI:   InChI=1/C20H28N4O2/c1-5-26-19-10-8-18(9-11-19)22-20(25)24(14-13-23(3)4)16(2)17-7-6-12-21-15-17/h6-12,15-16H,5,13-14H2,1-4H3,(H,22,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2414 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: 0.096961  Sterimol/B1: 4.12295  Sterimol/B2: 4.17655  Sterimol/B3: 4.6876
  Sterimol/B4: 7.34106  Sterimol/L: 18.4647 
 
 Surface and Volume Properties
  Accessible surface: 658.143  Positive charged surface: 483.842  Negative charged surface: 174.301  Volume: 366.375
  Hydrophobic surface: 572.883  Hydrophilic surface: 85.26
 
 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


MMs00893912
CHEMDIV-ZINC02933981