MMsINC Database Search


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MMsINC code: MMs00706905

Type: Neutral
Formula: C₂₃H₂₁ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)N1c2c(cccc2)C(Nc2ccccc2)CC1C

InChI:

InChI=1/C23H21ClN2O/c1-16-14-21(25-19-10-3-2-4-11-19)20-12-5-6-13-22(20)26(16)23(27)17-8-7-9-18(24)15-17/h2-13,15-16,21,25H,14H2,1H3/t16-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.198 kcal/mol

Physical Properties
Molecular Weight: 376.887 g/mol	logS: -6.22535	SlogP: 6.0277	Reactive groups: 0

Topological Properties
Globularity: 0.0860895	Sterimol/B1: 2.28798	Sterimol/B2: 4.01408	Sterimol/B3: 4.04395
Sterimol/B4: 8.55088	Sterimol/L: 15.9971

Surface and Volume Properties
Accessible surface: 608.616	Positive charged surface: 327.132	Negative charged surface: 281.483	Volume: 357.625
Hydrophobic surface: 554.969	Hydrophilic surface: 53.647

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

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Ions/Tautomers related molecules: no related molecules available.