MMsINC Database Search


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MMsINC code: MMs01958487

Type: Neutral
Formula: C₂₁H₁₄N₂O₃

SMILES:

O(CC(=O)C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

InChI=1/C21H14N2O3/c1-12(24)11-26-13-6-7-18-17(10-13)15-8-9-22-19-14-4-2-3-5-16(14)21(25)23(18)20(15)19/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7015 kcal/mol

Physical Properties
Molecular Weight: 342.354 g/mol	logS: -5.45131	SlogP: 3.8262	Reactive groups: 1

Topological Properties
Globularity: 0.00390396	Sterimol/B1: 2.37188	Sterimol/B2: 2.51277	Sterimol/B3: 4.11239
Sterimol/B4: 6.62838	Sterimol/L: 18.8565

Surface and Volume Properties
Accessible surface: 570.746	Positive charged surface: 313.03	Negative charged surface: 240.837	Volume: 313.125
Hydrophobic surface: 473.959	Hydrophilic surface: 96.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.