MMsINC Database Search


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MMsINC code: MMs00372022

Type: Neutral
Formula: C₂₃H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)C1Oc2c(C3N1N=C(C3)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C23H19ClN2O/c1-15-6-8-16(9-7-15)20-14-21-19-4-2-3-5-22(19)27-23(26(21)25-20)17-10-12-18(24)13-11-17/h2-13,21,23H,14H2,1H3/t21-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.191 kcal/mol

Physical Properties
Molecular Weight: 374.871 g/mol	logS: -6.41215	SlogP: 6.08172	Reactive groups: 0

Topological Properties
Globularity: 0.0642525	Sterimol/B1: 2.90246	Sterimol/B2: 4.17346	Sterimol/B3: 6.42658
Sterimol/B4: 8.57866	Sterimol/L: 15.1013

Surface and Volume Properties
Accessible surface: 629.606	Positive charged surface: 327.144	Negative charged surface: 302.462	Volume: 355.75
Hydrophobic surface: 610.461	Hydrophilic surface: 19.145

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

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Ions/Tautomers related molecules: no related molecules available.