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


PUBCHEM-ZINC00188548

 MMsINC code: MMs02637735
Type: Neutral
Formula: C20H25N3
SMILES:   [nH]1cc(c2c1cccc2)CC(NCc1ccc(N(C)C)cc1)C
InChI:   InChI=1/C20H25N3/c1-15(12-17-14-22-20-7-5-4-6-19(17)20)21-13-16-8-10-18(11-9-16)23(2)3/h4-11,14-15,21-22H,12-13H2,1-3H3/t15-/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)=76.5395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.441 g/mol  logS: -3.49927  SlogP: 4.22107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863368  Sterimol/B1: 2.08  Sterimol/B2: 3.37412  Sterimol/B3: 3.75767
  Sterimol/B4: 9.58086  Sterimol/L: 15.0656 
 
 Surface and Volume Properties
  Accessible surface: 580.841  Positive charged surface: 430.721  Negative charged surface: 147.027  Volume: 334.5
  Hydrophobic surface: 503.187  Hydrophilic surface: 77.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02637736
PUBCHEM-ZINC00188548