MMsINC Database Search


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MMsINC code: MMs01030835

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₂

SMILES:

Clc1ccccc1Cn1c2c(cccc2)c(CNCc2cccnc2)c1C(O)=O

InChI:

InChI=1/C23H20ClN3O2/c24-20-9-3-1-7-17(20)15-27-21-10-4-2-8-18(21)19(22(27)23(28)29)14-26-13-16-6-5-11-25-12-16/h1-12,26H,13-15H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9824 kcal/mol

Physical Properties
Molecular Weight: 405.885 g/mol	logS: -4.44356	SlogP: 5.5252	Reactive groups: 0

Topological Properties
Globularity: 0.203174	Sterimol/B1: 2.34541	Sterimol/B2: 3.41607	Sterimol/B3: 5.65922
Sterimol/B4: 9.65006	Sterimol/L: 15.4619

Surface and Volume Properties
Accessible surface: 650.069	Positive charged surface: 383.346	Negative charged surface: 262.798	Volume: 381.5
Hydrophobic surface: 534.557	Hydrophilic surface: 115.512

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.