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CHEMDIV-ZINC03670199

 MMsINC code: MMs00916445
Type: Neutral
Formula: C22H27N3O4
SMILES:   OC1(N(c2cc(C)c(cc2)C)C(=O)Nc2c1cccc2)C(=O)NCCCOCC
InChI:   InChI=1/C22H27N3O4/c1-4-29-13-7-12-23-20(26)22(28)18-8-5-6-9-19(18)24-21(27)25(22)17-11-10-15(2)16(3)14-17/h5-6,8-11,14,28H,4,7,12-13H2,1-3H3,(H,23,26)(H,24,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -4.91391  SlogP: 3.35494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119445  Sterimol/B1: 3.51964  Sterimol/B2: 4.95377  Sterimol/B3: 5.35484
  Sterimol/B4: 9.38182  Sterimol/L: 16.6534 
 
 Surface and Volume Properties
  Accessible surface: 687.05  Positive charged surface: 447.108  Negative charged surface: 239.942  Volume: 389.5
  Hydrophobic surface: 549.143  Hydrophilic surface: 137.907
 
 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: no related molecules available.