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CHEMDIV-ZINC06877977

 MMsINC code: MMs01053511
Type: Neutral
Formula: C23H32N2O2
SMILES:   O(C(C)C)CCCNC(=O)c1ccc(-n2c3CCC(Cc3cc2C)C)cc1
InChI:   InChI=1/C23H32N2O2/c1-16(2)27-13-5-12-24-23(26)19-7-9-21(10-8-19)25-18(4)15-20-14-17(3)6-11-22(20)25/h7-10,15-17H,5-6,11-14H2,1-4H3,(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.521 g/mol  logS: -4.60835  SlogP: 4.45536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312692  Sterimol/B1: 2.15238  Sterimol/B2: 2.42694  Sterimol/B3: 4.91769
  Sterimol/B4: 9.01315  Sterimol/L: 21.4398 
 
 Surface and Volume Properties
  Accessible surface: 725.376  Positive charged surface: 522.699  Negative charged surface: 202.678  Volume: 392.625
  Hydrophobic surface: 603.652  Hydrophilic surface: 121.724
 
 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.