MMsINC Database Search


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MMsINC code: MMs03336188

Type: Neutral
Formula: C₂₃H₁₆N₂O₂

SMILES:

Oc1n(c2c(cccc2)c1C1=C2C(=NC1=O)C=CC=C2)Cc1ccccc1

InChI:

InChI=1/C23H16N2O2/c26-22-20(16-10-4-6-12-18(16)24-22)21-17-11-5-7-13-19(17)25(23(21)27)14-15-8-2-1-3-9-15/h1-13,27H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.38 kcal/mol

Physical Properties
Molecular Weight: 352.393 g/mol	logS: -5.90731	SlogP: 4.5224	Reactive groups: 0

Topological Properties
Globularity: 0.113738	Sterimol/B1: 3.42611	Sterimol/B2: 3.74224	Sterimol/B3: 4.80099
Sterimol/B4: 7.74003	Sterimol/L: 16.2359

Surface and Volume Properties
Accessible surface: 592.562	Positive charged surface: 302.943	Negative charged surface: 286.248	Volume: 339.25
Hydrophobic surface: 477.461	Hydrophilic surface: 115.101

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: 0

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Ions/Tautomers related molecules: no related molecules available.