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ENAMINE-ZINC05798131

 MMsINC code: MMs01640411
Type: Neutral
Formula: C22H31N3O3
SMILES:   O=C1N(CC(=O)NC2CCC(CC2)C)C(=O)NC1(C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H31N3O3/c1-14(2)16-7-9-17(10-8-16)22(4)20(27)25(21(28)24-22)13-19(26)23-18-11-5-15(3)6-12-18/h7-10,14-15,18H,5-6,11-13H2,1-4H3,(H,23,26)(H,24,28)/t15-,18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -5.79289  SlogP: 3.5834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644275  Sterimol/B1: 3.63028  Sterimol/B2: 3.67383  Sterimol/B3: 3.88941
  Sterimol/B4: 8.59351  Sterimol/L: 17.178 
 
 Surface and Volume Properties
  Accessible surface: 685.325  Positive charged surface: 478.451  Negative charged surface: 206.875  Volume: 387.5
  Hydrophobic surface: 488.075  Hydrophilic surface: 197.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.