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IBS-ZINC03999484

 MMsINC code: MMs01873699
Type: Neutral
Formula: C21H25N3O3
SMILES:   OC(=O)C(N1CCCCC1c1cccnc1)CNC(=O)Cc1ccccc1
InChI:   InChI=1/C21H25N3O3/c25-20(13-16-7-2-1-3-8-16)23-15-19(21(26)27)24-12-5-4-10-18(24)17-9-6-11-22-14-17/h1-3,6-9,11,14,18-19H,4-5,10,12-13,15H2,(H,23,25)(H,26,27)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -2.75012  SlogP: 2.51617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207546  Sterimol/B1: 4.3081  Sterimol/B2: 5.51617  Sterimol/B3: 5.69367
  Sterimol/B4: 5.91888  Sterimol/L: 15.9856 
 
 Surface and Volume Properties
  Accessible surface: 618.44  Positive charged surface: 406.094  Negative charged surface: 212.347  Volume: 358.375
  Hydrophobic surface: 498.507  Hydrophilic surface: 119.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.