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ENAMINE-ZINC04288809

 MMsINC code: MMs01538104
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N(CC(=O)NCC2CCCCC2)C(=O)NC1(CCc1ccccc1)C
InChI:   InChI=1/C21H29N3O3/c1-21(13-12-16-8-4-2-5-9-16)19(26)24(20(27)23-21)15-18(25)22-14-17-10-6-3-7-11-17/h2,4-5,8-9,17H,3,6-7,10-15H2,1H3,(H,22,25)(H,23,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -4.73978  SlogP: 2.62617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513548  Sterimol/B1: 2.45491  Sterimol/B2: 2.91204  Sterimol/B3: 5.03732
  Sterimol/B4: 8.87721  Sterimol/L: 19.0428 
 
 Surface and Volume Properties
  Accessible surface: 676.437  Positive charged surface: 453.353  Negative charged surface: 223.084  Volume: 369.125
  Hydrophobic surface: 531.074  Hydrophilic surface: 145.363
 
 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.