MMsINC Database Search


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MMsINC code: MMs03153833

Type: Neutral
Formula: C₂₃H₂₀ClN₃

SMILES:

Clc1ccccc1CNc1ncc(n1C)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H20ClN3/c1-27-22(16-26-23(27)25-15-20-9-5-6-10-21(20)24)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8842 kcal/mol

Physical Properties
Molecular Weight: 373.887 g/mol	logS: -7.60506	SlogP: 6.6452	Reactive groups: 0

Topological Properties
Globularity: 0.0234474	Sterimol/B1: 2.90904	Sterimol/B2: 3.80981	Sterimol/B3: 4.46229
Sterimol/B4: 5.98166	Sterimol/L: 21.4625

Surface and Volume Properties
Accessible surface: 652.926	Positive charged surface: 354.288	Negative charged surface: 288.424	Volume: 370.625
Hydrophobic surface: 617.147	Hydrophilic surface: 35.779

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