MMsINC Database Search


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MMsINC code: MMs00655782

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(CC)c1cc(ccc1)C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO2/c1-2-25-20-15-9-14-19(16-20)22(24)23-21(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-16,21H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9777 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.4444	SlogP: 4.7002	Reactive groups: 0

Topological Properties
Globularity: 0.0918459	Sterimol/B1: 3.21871	Sterimol/B2: 5.16303	Sterimol/B3: 5.54907
Sterimol/B4: 5.75107	Sterimol/L: 17.2632

Surface and Volume Properties
Accessible surface: 622.49	Positive charged surface: 358.435	Negative charged surface: 264.055	Volume: 341.25
Hydrophobic surface: 562.36	Hydrophilic surface: 60.13

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.