MMsINC Database Search


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MMsINC code: MMs00635972

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C22H21NO2/c1-16(17-12-14-21(25-2)15-13-17)23-22(24)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-16H,1-2H3,(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4332 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -6.10288	SlogP: 4.9487	Reactive groups: 0

Topological Properties
Globularity: 0.0277529	Sterimol/B1: 2.2737	Sterimol/B2: 2.35196	Sterimol/B3: 4.8081
Sterimol/B4: 7.98163	Sterimol/L: 18.6309

Surface and Volume Properties
Accessible surface: 623.702	Positive charged surface: 355.856	Negative charged surface: 258.167	Volume: 339.5
Hydrophobic surface: 559.822	Hydrophilic surface: 63.88

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.