MMsINC Database Search


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MMsINC code: MMs00936959

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1nc2c(n1CCOc1cc(ccc1)C)cccc2

InChI:

InChI=1/C23H20ClN3O2/c1-16-5-4-6-19(15-16)29-14-13-27-21-8-3-2-7-20(21)25-23(27)26-22(28)17-9-11-18(24)12-10-17/h2-12,15H,13-14H2,1H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7937 kcal/mol

Physical Properties
Molecular Weight: 405.885 g/mol	logS: -7.32325	SlogP: 5.59582	Reactive groups: 0

Topological Properties
Globularity: 0.0768031	Sterimol/B1: 3.01805	Sterimol/B2: 5.09746	Sterimol/B3: 6.52584
Sterimol/B4: 10.1989	Sterimol/L: 16.6311

Surface and Volume Properties
Accessible surface: 710.829	Positive charged surface: 367.079	Negative charged surface: 343.75	Volume: 381.625
Hydrophobic surface: 642.819	Hydrophilic surface: 68.01

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.