MMsINC Database Search


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MMsINC code: MMs01454917

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C(C(=O)Nc1ccccc1)C)C(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H20N2O3/c1-14(20(24)22-16-7-3-2-4-8-16)25-19(23)12-11-15-13-21-18-10-6-5-9-17(15)18/h2-10,13-14,21H,11-12H2,1H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2963 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.32354	SlogP: 3.67087	Reactive groups: 1

Topological Properties
Globularity: 0.0427455	Sterimol/B1: 2.15907	Sterimol/B2: 3.69664	Sterimol/B3: 3.77209
Sterimol/B4: 8.0003	Sterimol/L: 18.8628

Surface and Volume Properties
Accessible surface: 628.38	Positive charged surface: 370.834	Negative charged surface: 252.742	Volume: 329.25
Hydrophobic surface: 492.741	Hydrophilic surface: 135.639

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.