MMsINC Database Search


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MMsINC code: MMs00365221

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O=C1N(CCO)C(=O)C2C1C(C=CC2c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO3/c24-14-13-23-21(25)19-17(15-7-3-1-4-8-15)11-12-18(20(19)22(23)26)16-9-5-2-6-10-16/h1-12,17-20,24H,13-14H2/t17-,18-,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3022 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -3.56621	SlogP: 2.7173	Reactive groups: 0

Topological Properties
Globularity: 0.199644	Sterimol/B1: 3.39742	Sterimol/B2: 4.03225	Sterimol/B3: 4.50209
Sterimol/B4: 7.43654	Sterimol/L: 14.6064

Surface and Volume Properties
Accessible surface: 558.102	Positive charged surface: 365.244	Negative charged surface: 192.858	Volume: 334.875
Hydrophobic surface: 462.941	Hydrophilic surface: 95.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.