MMsINC Database Search


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MMsINC code: MMs02006897

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NCCc1cc2c(nc1O)c(C)c(cc2)C

InChI:

InChI=1/C21H22N2O3/c1-13-4-5-16-12-17(21(25)23-19(16)14(13)2)10-11-22-20(24)15-6-8-18(26-3)9-7-15/h4-9,12H,10-11H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3988 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.583	SlogP: 3.53831	Reactive groups: 0

Topological Properties
Globularity: 0.0364852	Sterimol/B1: 3.58546	Sterimol/B2: 3.811	Sterimol/B3: 4.11821
Sterimol/B4: 4.35675	Sterimol/L: 21.3748

Surface and Volume Properties
Accessible surface: 640.189	Positive charged surface: 406.915	Negative charged surface: 228.302	Volume: 343.25
Hydrophobic surface: 524.218	Hydrophilic surface: 115.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.