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ENAMINE-ZINC05262524

 MMsINC code: MMs01603877
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CC(=O)NC(CCC)c2ccccc2)C(=O)NC12CCCCCC2
InChI:   InChI=1/C21H29N3O3/c1-2-10-17(16-11-6-5-7-12-16)22-18(25)15-24-19(26)21(23-20(24)27)13-8-3-4-9-14-21/h5-7,11-12,17H,2-4,8-10,13-15H2,1H3,(H,22,25)(H,23,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -5.00552  SlogP: 3.3843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784992  Sterimol/B1: 2.04674  Sterimol/B2: 3.36247  Sterimol/B3: 4.57649
  Sterimol/B4: 8.05757  Sterimol/L: 18.2665 
 
 Surface and Volume Properties
  Accessible surface: 642.581  Positive charged surface: 427.349  Negative charged surface: 215.233  Volume: 365.75
  Hydrophobic surface: 524.269  Hydrophilic surface: 118.312
 
 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.