MMsINC Database Search


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MMsINC code: MMs00285329

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₂

SMILES:

Clc1c(C)c(\C=N\c2cc(ccc2C)-c2oc3cc(ccc3n2)C)c(O)cc1C

InChI:

InChI=1/C24H21ClN2O2/c1-13-5-8-19-22(9-13)29-24(27-19)17-7-6-14(2)20(11-17)26-12-18-16(4)23(25)15(3)10-21(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)=104.219 kcal/mol

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

Topological Properties
Globularity: 0.0363601	Sterimol/B1: 3.42026	Sterimol/B2: 4.0441	Sterimol/B3: 4.43012
Sterimol/B4: 7.99969	Sterimol/L: 19.9694

Surface and Volume Properties
Accessible surface: 698.254	Positive charged surface: 403.122	Negative charged surface: 295.132	Volume: 387.375
Hydrophobic surface: 618.919	Hydrophilic surface: 79.335

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.