MMsINC Database Search


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MMsINC code: MMs00631478

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O1c2c(OCC1C(=O)NC(c1ccccc1)c1ccccc1)cccc2

InChI:

InChI=1/C22H19NO3/c24-22(20-15-25-18-13-7-8-14-19(18)26-20)23-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20-21H,15H2,(H,23,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5502 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.34285	SlogP: 3.8277	Reactive groups: 0

Topological Properties
Globularity: 0.120796	Sterimol/B1: 2.17436	Sterimol/B2: 3.5587	Sterimol/B3: 4.49635
Sterimol/B4: 9.13009	Sterimol/L: 16.4565

Surface and Volume Properties
Accessible surface: 614.986	Positive charged surface: 342.406	Negative charged surface: 272.58	Volume: 338.125
Hydrophobic surface: 562.333	Hydrophilic surface: 52.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.