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PUBCHEM-ZINC06246516

 MMsINC code: MMs03636213
Type: Neutral
Formula: C22H31N3O3
SMILES:   O(C(=O)C1C(NC(=O)NC1=C)c1ccc(N(CC)CC)cc1)C1CCCCC1
InChI:   InChI=1/C22H31N3O3/c1-4-25(5-2)17-13-11-16(12-14-17)20-19(15(3)23-22(27)24-20)21(26)28-18-9-7-6-8-10-18/h11-14,18-20H,3-10H2,1-2H3,(H2,23,24,27)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -4.30047  SlogP: 3.988  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158148  Sterimol/B1: 4.00959  Sterimol/B2: 4.54323  Sterimol/B3: 5.45701
  Sterimol/B4: 6.65226  Sterimol/L: 14.8706 
 
 Surface and Volume Properties
  Accessible surface: 627.585  Positive charged surface: 435.99  Negative charged surface: 191.595  Volume: 390.375
  Hydrophobic surface: 439.299  Hydrophilic surface: 188.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.