MMsINC Database Search


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MMsINC code: MMs00910196

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1nc2c(n1CCOc1ccc(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7109 kcal/mol

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

Topological Properties
Globularity: 0.0887954	Sterimol/B1: 2.54283	Sterimol/B2: 5.33168	Sterimol/B3: 6.43876
Sterimol/B4: 10.1472	Sterimol/L: 16.5448

Surface and Volume Properties
Accessible surface: 707.645	Positive charged surface: 365.705	Negative charged surface: 341.94	Volume: 384.125
Hydrophobic surface: 638.397	Hydrophilic surface: 69.248

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.