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


PUBCHEM-ZINC07010725

 MMsINC code: MMs03910254
Type: Ionized
Formula: C25H30NO3-
SMILES:   O=C(N(Cc1ccccc1)Cc1ccccc1)C1(CCC(C(=O)[O-])(C)C1(C)C)C
InChI:   InChI=1/C25H31NO3/c1-23(2)24(3,15-16-25(23,4)22(28)29)21(27)26(17-19-11-7-5-8-12-19)18-20-13-9-6-10-14-20/h5-14H,15-18H2,1-4H3,(H,28,29)/p-1/t24-,25-/m1/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)=113.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.519 g/mol  logS: -5.1503  SlogP: 4.3307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13761  Sterimol/B1: 3.62525  Sterimol/B2: 3.85557  Sterimol/B3: 4.19322
  Sterimol/B4: 8.51064  Sterimol/L: 14.9262 
 
 Surface and Volume Properties
  Accessible surface: 622.64  Positive charged surface: 362.074  Negative charged surface: 260.566  Volume: 407.875
  Hydrophobic surface: 495.254  Hydrophilic surface: 127.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs03910253
PUBCHEM-ZINC07010725