MMsINC Database Search


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MMsINC code: MMs00892530

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₂

SMILES:

Clc1ccccc1CNC(=O)c1cc2nc(n(c2cc1)-c1ccccc1OC)C

InChI:

InChI=1/C23H20ClN3O2/c1-15-26-19-13-16(23(28)25-14-17-7-3-4-8-18(17)24)11-12-20(19)27(15)21-9-5-6-10-22(21)29-2/h3-13H,14H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.476 kcal/mol

Physical Properties
Molecular Weight: 405.885 g/mol	logS: -6.21344	SlogP: 5.19232	Reactive groups: 0

Topological Properties
Globularity: 0.0901514	Sterimol/B1: 2.47648	Sterimol/B2: 4.85228	Sterimol/B3: 5.07999
Sterimol/B4: 7.28885	Sterimol/L: 16.7862

Surface and Volume Properties
Accessible surface: 685.374	Positive charged surface: 390.002	Negative charged surface: 295.372	Volume: 383.5
Hydrophobic surface: 614.122	Hydrophilic surface: 71.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.