MMsINC Database Search


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MMsINC code: MMs01493915

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C(C(=O)Nc1ccc(cc1)C)c1ccccc1)C(=O)c1n(ccc1)C

InChI:

InChI=1/C21H20N2O3/c1-15-10-12-17(13-11-15)22-20(24)19(16-7-4-3-5-8-16)26-21(25)18-9-6-14-23(18)2/h3-14,19H,1-2H3,(H,22,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8081 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.49501	SlogP: 4.32502	Reactive groups: 0

Topological Properties
Globularity: 0.113052	Sterimol/B1: 3.02524	Sterimol/B2: 4.03907	Sterimol/B3: 4.3531
Sterimol/B4: 8.46595	Sterimol/L: 17.444

Surface and Volume Properties
Accessible surface: 634.943	Positive charged surface: 364.32	Negative charged surface: 270.623	Volume: 343.875
Hydrophobic surface: 549.973	Hydrophilic surface: 84.97

Pharmacophoric Properties
Hydrogen bond donors: 1	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.