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ENAMINE-ZINC03527665

 MMsINC code: MMs01492204
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CC(=O)Nc2ccccc2C(C)(C)C)C(=O)NC12CCCCC2C
InChI:   InChI=1/C21H29N3O3/c1-14-9-7-8-12-21(14)18(26)24(19(27)23-21)13-17(25)22-16-11-6-5-10-15(16)20(2,3)4/h5-6,10-11,14H,7-9,12-13H2,1-4H3,(H,22,25)(H,23,27)/t14-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -5.40996  SlogP: 3.4233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886744  Sterimol/B1: 3.59792  Sterimol/B2: 4.16777  Sterimol/B3: 4.80588
  Sterimol/B4: 6.07631  Sterimol/L: 16.2 
 
 Surface and Volume Properties
  Accessible surface: 616.953  Positive charged surface: 409.555  Negative charged surface: 207.398  Volume: 364.125
  Hydrophobic surface: 459.566  Hydrophilic surface: 157.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.