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PUBCHEM-ZINC06757609

 MMsINC code: MMs03853220
Type: Neutral
Formula: C21H27N3O4
SMILES:   Oc1ccc(-n2cccc2)cc1C(=O)NC(C(=O)NCC1CCCCC1)CO
InChI:   InChI=1/C21H27N3O4/c25-14-18(21(28)22-13-15-6-2-1-3-7-15)23-20(27)17-12-16(8-9-19(17)26)24-10-4-5-11-24/h4-5,8-12,15,18,25-26H,1-3,6-7,13-14H2,(H,22,28)(H,23,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -3.47455  SlogP: 1.9701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425623  Sterimol/B1: 2.48835  Sterimol/B2: 3.50662  Sterimol/B3: 4.8763
  Sterimol/B4: 9.2466  Sterimol/L: 19.3002 
 
 Surface and Volume Properties
  Accessible surface: 686.535  Positive charged surface: 444.157  Negative charged surface: 242.378  Volume: 372.5
  Hydrophobic surface: 501.613  Hydrophilic surface: 184.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.