MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00143405

Type: Neutral
Formula: C₂₄H₂₂ClNO₃

SMILES:

Clc1ccccc1C1N(C(=O)Cc2c1cc(OC)c(OC)c2)c1ccc(cc1)C

InChI:

InChI=1/C24H22ClNO3/c1-15-8-10-17(11-9-15)26-23(27)13-16-12-21(28-2)22(29-3)14-19(16)24(26)18-6-4-5-7-20(18)25/h4-12,14,24H,13H2,1-3H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.15 kcal/mol

Physical Properties
Molecular Weight: 407.897 g/mol	logS: -6.50962	SlogP: 5.43979	Reactive groups: 0

Topological Properties
Globularity: 0.226763	Sterimol/B1: 3.56237	Sterimol/B2: 3.67656	Sterimol/B3: 6.63123
Sterimol/B4: 7.15274	Sterimol/L: 16.8739

Surface and Volume Properties
Accessible surface: 643.336	Positive charged surface: 410.512	Negative charged surface: 232.824	Volume: 385.125
Hydrophobic surface: 595.451	Hydrophilic surface: 47.885

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.