MMsINC Database Search


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MMsINC code: MMs01689280

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(Nc1ccccc1Cc1ccccc1)c1nc2c(nc1)cccc2

InChI:

InChI=1/C22H17N3O/c26-22(21-15-23-19-12-6-7-13-20(19)24-21)25-18-11-5-4-10-17(18)14-16-8-2-1-3-9-16/h1-13,15H,14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.951 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -4.60992	SlogP: 4.47287	Reactive groups: 0

Topological Properties
Globularity: 0.111917	Sterimol/B1: 2.23204	Sterimol/B2: 2.26544	Sterimol/B3: 5.31292
Sterimol/B4: 9.20123	Sterimol/L: 15.7049

Surface and Volume Properties
Accessible surface: 591.126	Positive charged surface: 336.424	Negative charged surface: 254.702	Volume: 334.5
Hydrophobic surface: 528.022	Hydrophilic surface: 63.104

Pharmacophoric Properties
Hydrogen bond donors: 1	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.