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PUBCHEM-ZINC05139381

 MMsINC code: MMs03211382
Type: Neutral
Formula: C22H31N3O2
SMILES:   O1C2C=C(N(CC)CC)C=CC2=Nc2c1cc(N(CC)CC)cc2OCC
InChI:   InChI=1/C22H31N3O2/c1-6-24(7-2)16-11-12-18-19(13-16)27-21-15-17(25(8-3)9-4)14-20(26-10-5)22(21)23-18/h11-15,19H,6-10H2,1-5H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -4.7775  SlogP: 4.5605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040573  Sterimol/B1: 2.09067  Sterimol/B2: 4.76181  Sterimol/B3: 5.5226
  Sterimol/B4: 7.49041  Sterimol/L: 17.7372 
 
 Surface and Volume Properties
  Accessible surface: 688.072  Positive charged surface: 505.171  Negative charged surface: 182.902  Volume: 388.125
  Hydrophobic surface: 510.337  Hydrophilic surface: 177.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.