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CHEMDIV-ZINC04170632

 MMsINC code: MMs00930521
Type: Neutral
Formula: C22H23N3O2
SMILES:   o1c(nnc1-c1ccccc1)-c1ccc(cc1)C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C22H23N3O2/c1-15-12-16(2)14-25(13-15)22(26)19-10-8-18(9-11-19)21-24-23-20(27-21)17-6-4-3-5-7-17/h3-11,15-16H,12-14H2,1-2H3/t15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -7.2354  SlogP: 4.5217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406658  Sterimol/B1: 2.46379  Sterimol/B2: 4.00275  Sterimol/B3: 4.70278
  Sterimol/B4: 5.74002  Sterimol/L: 19.2382 
 
 Surface and Volume Properties
  Accessible surface: 645.802  Positive charged surface: 392  Negative charged surface: 253.802  Volume: 356.25
  Hydrophobic surface: 514.814  Hydrophilic surface: 130.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.