MMsINC Database Search


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MMsINC code: MMs03171814

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

OC(c1ccccc1C(=O)NC)(c1ccccc1C)c1ccccc1

InChI:

InChI=1/C22H21NO2/c1-16-10-6-8-14-19(16)22(25,17-11-4-3-5-12-17)20-15-9-7-13-18(20)21(24)23-2/h3-15,25H,1-2H3,(H,23,24)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.996 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.31175	SlogP: 3.95032	Reactive groups: 0

Topological Properties
Globularity: 0.294708	Sterimol/B1: 2.51595	Sterimol/B2: 3.39005	Sterimol/B3: 6.08811
Sterimol/B4: 8.455	Sterimol/L: 14.2535

Surface and Volume Properties
Accessible surface: 552.303	Positive charged surface: 361.998	Negative charged surface: 190.305	Volume: 332.5
Hydrophobic surface: 515.534	Hydrophilic surface: 36.769

Pharmacophoric Properties
Hydrogen bond donors: 2	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.