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CHEMDIV-ZINC03038471

 MMsINC code: MMs00906467
Type: Neutral
Formula: C22H32N2O2
SMILES:   O=C1N(CC(=O)N(CCCC)C1c1ccc(cc1)C)C1CCC(CC1)C
InChI:   InChI=1/C22H32N2O2/c1-4-5-14-23-20(25)15-24(19-12-8-17(3)9-13-19)22(26)21(23)18-10-6-16(2)7-11-18/h6-7,10-11,17,19,21H,4-5,8-9,12-15H2,1-3H3/t17-,19+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -5.14492  SlogP: 4.18122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163118  Sterimol/B1: 2.6436  Sterimol/B2: 3.84993  Sterimol/B3: 4.44445
  Sterimol/B4: 10.2228  Sterimol/L: 15.4095 
 
 Surface and Volume Properties
  Accessible surface: 627.408  Positive charged surface: 440.426  Negative charged surface: 186.982  Volume: 371.75
  Hydrophobic surface: 528.564  Hydrophilic surface: 98.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.