MMsINC Database Search


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MMsINC code: MMs03418980

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

OC=1NC(Cc2c3c([nH]c2)cccc3CC=C(C)C)C(=O)C=1C(=O)C

InChI:

InChI=1/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21-22,25H,8-9H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7985 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.67351	SlogP: 3.11854	Reactive groups: 1

Topological Properties
Globularity: 0.0964478	Sterimol/B1: 2.22899	Sterimol/B2: 2.66565	Sterimol/B3: 4.92015
Sterimol/B4: 8.8584	Sterimol/L: 14.4258

Surface and Volume Properties
Accessible surface: 596.881	Positive charged surface: 363.516	Negative charged surface: 228.347	Volume: 331.625
Hydrophobic surface: 418.596	Hydrophilic surface: 178.285

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.