MMsINC Database Search


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MMsINC code: MMs02898642

Type: Neutral
Formula: C₂₃H₂₁ClN₂O

SMILES:

Clc1ccc(NC(c2c3c([nH]c2C)cccc3)c2ccccc2OC)cc1

InChI:

InChI=1/C23H21ClN2O/c1-15-22(18-7-3-5-9-20(18)25-15)23(19-8-4-6-10-21(19)27-2)26-17-13-11-16(24)12-14-17/h3-14,23,25-26H,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.077 kcal/mol

Physical Properties
Molecular Weight: 376.887 g/mol	logS: -6.1051	SlogP: 6.43532	Reactive groups: 0

Topological Properties
Globularity: 0.387559	Sterimol/B1: 2.4025	Sterimol/B2: 4.82246	Sterimol/B3: 6.46619
Sterimol/B4: 8.3534	Sterimol/L: 15.6702

Surface and Volume Properties
Accessible surface: 622.209	Positive charged surface: 344.496	Negative charged surface: 274.277	Volume: 365.875
Hydrophobic surface: 589.664	Hydrophilic surface: 32.545

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.