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IFLAB-ZINC05256199

 MMsINC code: MMs02085878
Type: Neutral
Formula: C22H29N3O2
SMILES:   O(CC)c1ccc(cc1)C1N(CCn2c1ccc2)C(=O)NC1CCCCC1
InChI:   InChI=1/C22H29N3O2/c1-2-27-19-12-10-17(11-13-19)21-20-9-6-14-24(20)15-16-25(21)22(26)23-18-7-4-3-5-8-18/h6,9-14,18,21H,2-5,7-8,15-16H2,1H3,(H,23,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -3.52186  SlogP: 4.696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149574  Sterimol/B1: 2.04408  Sterimol/B2: 3.19034  Sterimol/B3: 5.04448
  Sterimol/B4: 11.9845  Sterimol/L: 13.8851 
 
 Surface and Volume Properties
  Accessible surface: 650.288  Positive charged surface: 486.995  Negative charged surface: 163.293  Volume: 375.5
  Hydrophobic surface: 580.465  Hydrophilic surface: 69.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.