MMsINC Database Search


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MMsINC code: MMs02019986

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1NC(=O)COc1ccccc1)cccc2

InChI:

InChI=1/C21H16N2O3/c24-20(14-25-15-8-2-1-3-9-15)22-17-11-5-4-10-16(17)21-23-18-12-6-7-13-19(18)26-21/h1-13H,14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.675 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -6.74736	SlogP: 4.5123	Reactive groups: 0

Topological Properties
Globularity: 0.0141451	Sterimol/B1: 2.7018	Sterimol/B2: 2.86342	Sterimol/B3: 5.30095
Sterimol/B4: 8.4282	Sterimol/L: 16.5716

Surface and Volume Properties
Accessible surface: 604.127	Positive charged surface: 344.93	Negative charged surface: 259.197	Volume: 327.25
Hydrophobic surface: 530.966	Hydrophilic surface: 73.161

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.