MMsINC Database Search


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MMsINC code: MMs00445728

Type: Neutral
Formula: C₂₁H₁₃NO₂

SMILES:

OC=1c2c3n(c4c(c3ccc2)cccc4)C(=O)C=1c1ccccc1

InChI:

InChI=1/C21H13NO2/c23-20-16-11-6-10-15-14-9-4-5-12-17(14)22(19(15)16)21(24)18(20)13-7-2-1-3-8-13/h1-12,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9475 kcal/mol

Physical Properties
Molecular Weight: 311.34 g/mol	logS: -5.88257	SlogP: 4.8746	Reactive groups: 0

Topological Properties
Globularity: 0.0432544	Sterimol/B1: 3.35967	Sterimol/B2: 3.40367	Sterimol/B3: 4.5173
Sterimol/B4: 6.96242	Sterimol/L: 15.2123

Surface and Volume Properties
Accessible surface: 528.204	Positive charged surface: 262.849	Negative charged surface: 254.297	Volume: 294.75
Hydrophobic surface: 469.963	Hydrophilic surface: 58.241

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: 0

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Ions/Tautomers related molecules: no related molecules available.