MMsINC Database Search


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MMsINC code: MMs01178875

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

o1c2c(cc1CN(C(C)c1ccccc1)C(=O)c1occc1)cccc2

InChI:

InChI=1/C22H19NO3/c1-16(17-8-3-2-4-9-17)23(22(24)21-12-7-13-25-21)15-19-14-18-10-5-6-11-20(18)26-19/h2-14,16H,15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8577 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -6.63785	SlogP: 5.7913	Reactive groups: 0

Topological Properties
Globularity: 0.285193	Sterimol/B1: 2.07207	Sterimol/B2: 4.4382	Sterimol/B3: 5.8243
Sterimol/B4: 7.36081	Sterimol/L: 13.9219

Surface and Volume Properties
Accessible surface: 555.695	Positive charged surface: 326.058	Negative charged surface: 226.395	Volume: 335.875
Hydrophobic surface: 499.549	Hydrophilic surface: 56.146

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

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Ions/Tautomers related molecules: no related molecules available.