MMsINC Database Search


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MMsINC code: MMs00063801

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C20H20N2O3/c1-13-3-9-18(10-4-13)22-12-16(11-19(22)24)20(25)21-17-7-5-15(6-8-17)14(2)23/h3-10,16H,11-12H2,1-2H3,(H,21,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7762 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.05084	SlogP: 3.18922	Reactive groups: 0

Topological Properties
Globularity: 0.0197994	Sterimol/B1: 2.44041	Sterimol/B2: 2.79831	Sterimol/B3: 3.81031
Sterimol/B4: 5.97552	Sterimol/L: 19.9601

Surface and Volume Properties
Accessible surface: 608.766	Positive charged surface: 360.42	Negative charged surface: 248.347	Volume: 327.125
Hydrophobic surface: 494.9	Hydrophilic surface: 113.866

Pharmacophoric Properties
Hydrogen bond donors: 1	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.