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CHEMDIV-ZINC06877958

 MMsINC code: MMs01053490
Type: Neutral
Formula: C22H28N2O2
SMILES:   O1CCCC1CNC(=O)c1ccc(-n2c3CCC(Cc3cc2C)C)cc1
InChI:   InChI=1/C22H28N2O2/c1-15-5-10-21-18(12-15)13-16(2)24(21)19-8-6-17(7-9-19)22(25)23-14-20-4-3-11-26-20/h6-9,13,15,20H,3-5,10-12,14H2,1-2H3,(H,23,25)/t15-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.30454  SlogP: 3.81926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535182  Sterimol/B1: 2.16927  Sterimol/B2: 3.11293  Sterimol/B3: 4.97026
  Sterimol/B4: 8.73738  Sterimol/L: 19.1651 
 
 Surface and Volume Properties
  Accessible surface: 662.693  Positive charged surface: 485.344  Negative charged surface: 177.348  Volume: 365.125
  Hydrophobic surface: 582.623  Hydrophilic surface: 80.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.