MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00312818

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(CC)c1ccc(cc1)C=1NN=C(c2c(N=1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C23H21N3O2/c1-3-28-19-14-10-17(11-15-19)23-24-21-7-5-4-6-20(21)22(25-26-23)16-8-12-18(27-2)13-9-16/h4-15H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.599 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.30595	SlogP: 4.5278	Reactive groups: 0

Topological Properties
Globularity: 0.0514213	Sterimol/B1: 2.95375	Sterimol/B2: 3.98883	Sterimol/B3: 4.76577
Sterimol/B4: 8.74895	Sterimol/L: 19.7333

Surface and Volume Properties
Accessible surface: 663.158	Positive charged surface: 430.821	Negative charged surface: 232.337	Volume: 363.125
Hydrophobic surface: 578.429	Hydrophilic surface: 84.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.