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IBS-ZINC05305008

 MMsINC code: MMs01937523
Type: Neutral
Formula: C21H31N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)NC1CCCC1)C1NCc2c(C1)cccc2
InChI:   InChI=1/C21H31N3O2/c1-14(2)11-19(21(26)23-17-9-5-6-10-17)24-20(25)18-12-15-7-3-4-8-16(15)13-22-18/h3-4,7-8,14,17-19,22H,5-6,9-13H2,1-2H3,(H,23,26)(H,24,25)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.498 g/mol  logS: -4.16973  SlogP: 2.55697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473281  Sterimol/B1: 2.25312  Sterimol/B2: 2.76266  Sterimol/B3: 4.14454
  Sterimol/B4: 9.87492  Sterimol/L: 18.5953 
 
 Surface and Volume Properties
  Accessible surface: 661.795  Positive charged surface: 465.46  Negative charged surface: 196.335  Volume: 370.5
  Hydrophobic surface: 545.062  Hydrophilic surface: 116.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.