MMsINC Database Search


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MMsINC code: MMs03005555

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(c1ccc(cc1)C(=O)N(Cc1ccc(OC)cc1)C)c1ccccc1

InChI:

InChI=1/C22H21NO3/c1-23(16-17-8-12-19(25-2)13-9-17)22(24)18-10-14-21(15-11-18)26-20-6-4-3-5-7-20/h3-15H,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.969 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.02601	SlogP: 5.0261	Reactive groups: 0

Topological Properties
Globularity: 0.0752311	Sterimol/B1: 2.06881	Sterimol/B2: 2.85964	Sterimol/B3: 5.76212
Sterimol/B4: 7.04458	Sterimol/L: 18.1531

Surface and Volume Properties
Accessible surface: 621.408	Positive charged surface: 401.207	Negative charged surface: 220.201	Volume: 346.75
Hydrophobic surface: 578.712	Hydrophilic surface: 42.696

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.