MMsINC Database Search


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MMsINC code: MMs02754159

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)c1cc2c(n(C)c(C)c2C)cc1)C

InChI:

InChI=1/C20H20N2O3/c1-12-13(2)22(3)18-10-9-14(11-16(12)18)19(23)21-17-8-6-5-7-15(17)20(24)25-4/h5-11H,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2018 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.39437	SlogP: 4.19324	Reactive groups: 0

Topological Properties
Globularity: 0.0242321	Sterimol/B1: 2.34912	Sterimol/B2: 3.00388	Sterimol/B3: 3.62436
Sterimol/B4: 7.85299	Sterimol/L: 16.695

Surface and Volume Properties
Accessible surface: 605.158	Positive charged surface: 401.227	Negative charged surface: 198.408	Volume: 332.375
Hydrophobic surface: 539.99	Hydrophilic surface: 65.168

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: 1

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Ions/Tautomers related molecules: no related molecules available.