logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03762459

 MMsINC code: MMs03073983
Type: Neutral
Formula: C23H30N2O2
SMILES:   OC(=O)C1CCCN(C1)C(c1ccc(cc1)CC)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N2O2/c1-4-17-7-9-18(10-8-17)22(19-11-13-21(14-12-19)24(2)3)25-15-5-6-20(16-25)23(26)27/h7-14,20,22H,4-6,15-16H2,1-3H3,(H,26,27)/t20-,22+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=87.7956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.505 g/mol  logS: -4.24548  SlogP: 4.29647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155121  Sterimol/B1: 2.93642  Sterimol/B2: 4.11528  Sterimol/B3: 4.86189
  Sterimol/B4: 9.57812  Sterimol/L: 14.4725 
 
 Surface and Volume Properties
  Accessible surface: 661.612  Positive charged surface: 490.105  Negative charged surface: 171.507  Volume: 382.5
  Hydrophobic surface: 548.629  Hydrophilic surface: 112.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.