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IBS-ZINC04777148

 MMsINC code: MMs01892727
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)N2CC(CC(C2)C)C)C1
InChI:   InChI=1/C22H27N3O2/c1-14-8-15(2)13-25(12-14)22-23-11-19-20(24-22)9-17(10-21(19)26)16-4-6-18(27-3)7-5-16/h4-7,11,14-15,17H,8-10,12-13H2,1-3H3/t14-,15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.25251  SlogP: 3.88017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687305  Sterimol/B1: 2.1078  Sterimol/B2: 2.90274  Sterimol/B3: 5.51893
  Sterimol/B4: 8.82011  Sterimol/L: 18.6411 
 
 Surface and Volume Properties
  Accessible surface: 646.741  Positive charged surface: 488.954  Negative charged surface: 157.786  Volume: 362.375
  Hydrophobic surface: 532.155  Hydrophilic surface: 114.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.