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CHEMDIV-ZINC03670312

 MMsINC code: MMs00916519
Type: Neutral
Formula: C20H24N4O3
SMILES:   OC1(N(c2ccccc2)C(=O)Nc2c1cccc2)C(=O)NCCCN(C)C
InChI:   InChI=1/C20H24N4O3/c1-23(2)14-8-13-21-18(25)20(27)16-11-6-7-12-17(16)22-19(26)24(20)15-9-4-3-5-10-15/h3-7,9-12,27H,8,13-14H2,1-2H3,(H,21,25)(H,22,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.437 g/mol  logS: -3.39411  SlogP: 2.2632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148182  Sterimol/B1: 2.9531  Sterimol/B2: 5.56324  Sterimol/B3: 6.84755
  Sterimol/B4: 7.39656  Sterimol/L: 14.4008 
 
 Surface and Volume Properties
  Accessible surface: 632.076  Positive charged surface: 432.669  Negative charged surface: 199.407  Volume: 358.125
  Hydrophobic surface: 519.038  Hydrophilic surface: 113.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00916520
CHEMDIV-ZINC03670312