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CHEMDIV-ZINC03665910

 MMsINC code: MMs00916195
Type: Neutral
Formula: C21H26N4O3
SMILES:   OC1(N(c2ccccc2)C(=O)Nc2c1cccc2)C(=O)NCCN(CC)CC
InChI:   InChI=1/C21H26N4O3/c1-3-24(4-2)15-14-22-19(26)21(28)17-12-8-9-13-18(17)23-20(27)25(21)16-10-6-5-7-11-16/h5-13,28H,3-4,14-15H2,1-2H3,(H,22,26)(H,23,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -3.84676  SlogP: 2.6533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174429  Sterimol/B1: 2.5594  Sterimol/B2: 5.65615  Sterimol/B3: 6.1812
  Sterimol/B4: 8.00294  Sterimol/L: 13.6427 
 
 Surface and Volume Properties
  Accessible surface: 657.344  Positive charged surface: 417.675  Negative charged surface: 239.669  Volume: 374.5
  Hydrophobic surface: 504.765  Hydrophilic surface: 152.579
 
 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


MMs00916196
CHEMDIV-ZINC03665910