MMsINC Database Search


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MMsINC code: MMs03687426

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3014 kcal/mol

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

Topological Properties
Globularity: 0.108979	Sterimol/B1: 2.21882	Sterimol/B2: 2.47823	Sterimol/B3: 4.88174
Sterimol/B4: 9.18303	Sterimol/L: 14.3102

Surface and Volume Properties
Accessible surface: 590.102	Positive charged surface: 369.542	Negative charged surface: 217.22	Volume: 329.75
Hydrophobic surface: 421.473	Hydrophilic surface: 168.629

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.