MMsINC Database Search


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MMsINC code: MMs00690214

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O=C1C(C(=O)c2ccccc2)C(N(CC=C)C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H23NO3/c1-4-14-24-20(17-12-10-16(11-13-17)15(2)3)19(22(26)23(24)27)21(25)18-8-6-5-7-9-18/h4-13,15,19-20H,1,14H2,2-3H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8545 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -5.76153	SlogP: 4.043	Reactive groups: 0

Topological Properties
Globularity: 0.122143	Sterimol/B1: 3.7246	Sterimol/B2: 4.22481	Sterimol/B3: 4.46206
Sterimol/B4: 9.04067	Sterimol/L: 15.9982

Surface and Volume Properties
Accessible surface: 647.905	Positive charged surface: 358.718	Negative charged surface: 289.188	Volume: 365.125
Hydrophobic surface: 462.017	Hydrophilic surface: 185.888

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00690215
CHEMBRIDGE-ZINC01220614