MMsINC Database Search


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MMsINC code: MMs00658583

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(OC)=O)c1cc(ccc1C)C

InChI:

InChI=1/C21H22N2O4/c1-13-4-5-14(2)18(10-13)23-12-16(11-19(23)24)20(25)22-17-8-6-15(7-9-17)21(26)27-3/h4-10,16H,11-12H2,1-3H3,(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.617 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.28077	SlogP: 3.08164	Reactive groups: 0

Topological Properties
Globularity: 0.0571838	Sterimol/B1: 2.39304	Sterimol/B2: 4.32667	Sterimol/B3: 4.41145
Sterimol/B4: 6.45633	Sterimol/L: 20.6781

Surface and Volume Properties
Accessible surface: 659.609	Positive charged surface: 423.709	Negative charged surface: 235.9	Volume: 355
Hydrophobic surface: 549.617	Hydrophilic surface: 109.992

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.