MMsINC Database Search


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MMsINC code: MMs00773052

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

Oc1c2nc(ccc2c(cc1C)C)\C=C\c1ccccc1NC(=O)C

InChI:

InChI=1/C21H20N2O2/c1-13-12-14(2)21(25)20-18(13)11-10-17(23-20)9-8-16-6-4-5-7-19(16)22-15(3)24/h4-12,25H,1-3H3,(H,22,24)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.028 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.85551	SlogP: 4.68604	Reactive groups: 0

Topological Properties
Globularity: 0.0099369	Sterimol/B1: 2.41391	Sterimol/B2: 2.48584	Sterimol/B3: 3.34567
Sterimol/B4: 7.64238	Sterimol/L: 16.4887

Surface and Volume Properties
Accessible surface: 602.897	Positive charged surface: 348.803	Negative charged surface: 248.784	Volume: 331.125
Hydrophobic surface: 507.665	Hydrophilic surface: 95.232

Pharmacophoric Properties
Hydrogen bond donors: 2	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.