MMsINC Database Search


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MMsINC code: MMs00261167

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₂

SMILES:

Clc1c(C)c(\C=N\c2cccc(-c3oc4c(n3)cc(cc4)C)c2C)c(O)cc1C

InChI:

InChI=1/C24H21ClN2O2/c1-13-8-9-22-20(10-13)27-24(29-22)17-6-5-7-19(15(17)3)26-12-18-16(4)23(25)14(2)11-21(18)28/h5-12,28H,1-4H3/b26-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.347 kcal/mol

Physical Properties
Molecular Weight: 404.897 g/mol	logS: -7.95296	SlogP: 6.83808	Reactive groups: 0

Topological Properties
Globularity: 0.0415784	Sterimol/B1: 2.71919	Sterimol/B2: 3.70229	Sterimol/B3: 4.79183
Sterimol/B4: 6.22816	Sterimol/L: 20.8785

Surface and Volume Properties
Accessible surface: 690.247	Positive charged surface: 396.709	Negative charged surface: 293.538	Volume: 384.625
Hydrophobic surface: 614.207	Hydrophilic surface: 76.04

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

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.