MMsINC Database Search


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MMsINC code: MMs02248003

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

OC(=O)C(CNCc1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO2/c24-21(25)22(19-12-6-2-7-13-19,20-14-8-3-9-15-20)17-23-16-18-10-4-1-5-11-18/h1-15,23H,16-17H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.734 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -4.46761	SlogP: 4.1135	Reactive groups: 0

Topological Properties
Globularity: 0.143679	Sterimol/B1: 3.93968	Sterimol/B2: 4.08441	Sterimol/B3: 4.28516
Sterimol/B4: 6.62004	Sterimol/L: 16.1146

Surface and Volume Properties
Accessible surface: 590.129	Positive charged surface: 333.158	Negative charged surface: 256.971	Volume: 333.875
Hydrophobic surface: 513.3	Hydrophilic surface: 76.829

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02248004
NCID-ZINC01593619