MMsINC Database Search


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MMsINC code: MMs01631659

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(c1ccccc1C(=O)NCCc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C22H21NO3/c1-25-18-13-11-17(12-14-18)15-16-23-22(24)20-9-5-6-10-21(20)26-19-7-3-2-4-8-19/h2-14H,15-16H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2856 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.19347	SlogP: 4.45997	Reactive groups: 0

Topological Properties
Globularity: 0.0466381	Sterimol/B1: 2.80911	Sterimol/B2: 2.93243	Sterimol/B3: 4.68477
Sterimol/B4: 7.8189	Sterimol/L: 20.1068

Surface and Volume Properties
Accessible surface: 651.411	Positive charged surface: 410.174	Negative charged surface: 241.237	Volume: 347.375
Hydrophobic surface: 601.348	Hydrophilic surface: 50.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.