MMsINC Database Search


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MMsINC code: MMs01659966

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(N(Cc1ccccc1)c1ccccc1)c1nc2c(nc1)cccc2

InChI:

InChI=1/C22H17N3O/c26-22(21-15-23-19-13-7-8-14-20(19)24-21)25(18-11-5-2-6-12-18)16-17-9-3-1-4-10-17/h1-15H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.163 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -4.4689	SlogP: 4.7432	Reactive groups: 0

Topological Properties
Globularity: 0.0991143	Sterimol/B1: 2.11518	Sterimol/B2: 2.35497	Sterimol/B3: 4.87521
Sterimol/B4: 8.44767	Sterimol/L: 16.1737

Surface and Volume Properties
Accessible surface: 560.744	Positive charged surface: 317.842	Negative charged surface: 242.902	Volume: 330.25
Hydrophobic surface: 500.281	Hydrophilic surface: 60.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.