MMsINC Database Search


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MMsINC code: MMs00908839

Type: Neutral
Formula: C₂₄H₂₁ClN₂O

SMILES:

Clc1cc2c(N(Cc3ccc(cc3)C)C(=O)C(N=C2c2ccccc2)C)cc1

InChI:

InChI=1/C24H21ClN2O/c1-16-8-10-18(11-9-16)15-27-22-13-12-20(25)14-21(22)23(26-17(2)24(27)28)19-6-4-3-5-7-19/h3-14,17H,15H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.688 kcal/mol

Physical Properties
Molecular Weight: 388.898 g/mol	logS: -7.10072	SlogP: 5.68752	Reactive groups: 0

Topological Properties
Globularity: 0.396819	Sterimol/B1: 5.01241	Sterimol/B2: 5.19826	Sterimol/B3: 5.88557
Sterimol/B4: 6.68211	Sterimol/L: 13.0572

Surface and Volume Properties
Accessible surface: 622.932	Positive charged surface: 335.702	Negative charged surface: 287.23	Volume: 374
Hydrophobic surface: 564.77	Hydrophilic surface: 58.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.