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PUBCHEM-ZINC06026875

 MMsINC code: MMs03501786
Type: Neutral
Formula: C22H29N3O2
SMILES:   OC(=O)C1N(CCCC1)C(c1ccc(N(C)C)cc1)c1ncc(cc1)CC
InChI:   InChI=1/C22H29N3O2/c1-4-16-8-13-19(23-15-16)21(17-9-11-18(12-10-17)24(2)3)25-14-6-5-7-20(25)22(26)27/h8-13,15,20-21H,4-7,14H2,1-3H3,(H,26,27)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -3.2721  SlogP: 3.83397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158157  Sterimol/B1: 2.2233  Sterimol/B2: 3.21518  Sterimol/B3: 4.79079
  Sterimol/B4: 11.3071  Sterimol/L: 14.5932 
 
 Surface and Volume Properties
  Accessible surface: 646.516  Positive charged surface: 502.185  Negative charged surface: 144.331  Volume: 373.875
  Hydrophobic surface: 557.159  Hydrophilic surface: 89.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.