MMsINC Database Search


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MMsINC code: MMs00276350

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C22H19N3O/c26-16(13-24-15-23-19-9-3-6-12-22(19)24)14-25-20-10-4-1-7-17(20)18-8-2-5-11-21(18)25/h1-12,15-16,26H,13-14H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5241 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -5.32098	SlogP: 4.7381	Reactive groups: 0

Topological Properties
Globularity: 0.0868208	Sterimol/B1: 2.43865	Sterimol/B2: 3.37588	Sterimol/B3: 4.85935
Sterimol/B4: 8.15597	Sterimol/L: 15.2188

Surface and Volume Properties
Accessible surface: 589.845	Positive charged surface: 330.47	Negative charged surface: 248.519	Volume: 340.125
Hydrophobic surface: 539.335	Hydrophilic surface: 50.51

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: 0

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Ions/Tautomers related molecules: no related molecules available.