MMsINC Database Search


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MMsINC code: MMs00117532

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

OC(=O)c1ccccc1Nc1cc(nc2c1ccc1c2cccc1)C

InChI:

InChI=1/C21H16N2O2/c1-13-12-19(23-18-9-5-4-8-17(18)21(24)25)16-11-10-14-6-2-3-7-15(14)20(16)22-13/h2-12H,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.014 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -5.75441	SlogP: 5.13822	Reactive groups: 0

Topological Properties
Globularity: 0.105131	Sterimol/B1: 2.13906	Sterimol/B2: 3.49823	Sterimol/B3: 5.70138
Sterimol/B4: 8.15239	Sterimol/L: 16.4764

Surface and Volume Properties
Accessible surface: 558.124	Positive charged surface: 318.14	Negative charged surface: 226.95	Volume: 315.75
Hydrophobic surface: 464.19	Hydrophilic surface: 93.934

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00117533
ASINEX-ZINC00318007