MMsINC Database Search


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MMsINC code: MMs00129198

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O=C(Nc1ccccc1-c1ccccc1)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C21H17N3O/c25-21(14-24-15-22-19-12-6-7-13-20(19)24)23-18-11-5-4-10-17(18)16-8-2-1-3-9-16/h1-13,15H,14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0426 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.1214	SlogP: 4.6084	Reactive groups: 0

Topological Properties
Globularity: 0.0719141	Sterimol/B1: 2.43967	Sterimol/B2: 3.57455	Sterimol/B3: 4.13934
Sterimol/B4: 8.64416	Sterimol/L: 16.3886

Surface and Volume Properties
Accessible surface: 588.012	Positive charged surface: 335.181	Negative charged surface: 248.874	Volume: 323
Hydrophobic surface: 535.972	Hydrophilic surface: 52.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.