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IBS-ZINC02449965

 MMsINC code: MMs01868169
Type: Neutral
Formula: C22H23N3O2
SMILES:   o1nc(nc1-c1ccccc1C(=O)N1CCCCC1CC)-c1ccccc1
InChI:   InChI=1/C22H23N3O2/c1-2-17-12-8-9-15-25(17)22(26)19-14-7-6-13-18(19)21-23-20(24-27-21)16-10-4-3-5-11-16/h3-7,10-11,13-14,17H,2,8-9,12,15H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=121.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -7.36084  SlogP: 4.8083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123057  Sterimol/B1: 1.98698  Sterimol/B2: 2.33084  Sterimol/B3: 6.07048
  Sterimol/B4: 10.6676  Sterimol/L: 15.3705 
 
 Surface and Volume Properties
  Accessible surface: 619.185  Positive charged surface: 392.68  Negative charged surface: 226.506  Volume: 353.75
  Hydrophobic surface: 542.433  Hydrophilic surface: 76.752
 
 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.