MMsINC Database Search


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MMsINC code: MMs02565002

Type: Neutral
Formula: C₂₃H₁₉ClN₂O

SMILES:

Clc1cc/2c(OC(=C\C\2=N/c2ccc(N(C)C)cc2)c2ccccc2)cc1

InChI:

InChI=1/C23H19ClN2O/c1-26(2)19-11-9-18(10-12-19)25-21-15-23(16-6-4-3-5-7-16)27-22-13-8-17(24)14-20(21)22/h3-15H,1-2H3/b25-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.797 kcal/mol

Physical Properties
Molecular Weight: 374.871 g/mol	logS: -7.12882	SlogP: 5.9603	Reactive groups: 0

Topological Properties
Globularity: 0.0347082	Sterimol/B1: 2.46516	Sterimol/B2: 4.21327	Sterimol/B3: 6.30664
Sterimol/B4: 8.60491	Sterimol/L: 16.258

Surface and Volume Properties
Accessible surface: 633.957	Positive charged surface: 369.213	Negative charged surface: 264.744	Volume: 362.375
Hydrophobic surface: 622.852	Hydrophilic surface: 11.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.