MMsINC Database Search


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MMsINC code: MMs01152348

Type: Neutral
Formula: C₂₄H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCc1ccncc1)-c1ccccc1

InChI:

InChI=1/C24H20ClN3O/c1-17-22(24(29)27-16-18-11-13-26-14-12-18)15-23(19-7-9-20(25)10-8-19)28(17)21-5-3-2-4-6-21/h2-15H,16H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.915 kcal/mol

Physical Properties
Molecular Weight: 401.897 g/mol	logS: -5.64472	SlogP: 5.69752	Reactive groups: 0

Topological Properties
Globularity: 0.0578414	Sterimol/B1: 1.969	Sterimol/B2: 3.40507	Sterimol/B3: 3.88748
Sterimol/B4: 10.8729	Sterimol/L: 17.4194

Surface and Volume Properties
Accessible surface: 680.352	Positive charged surface: 385.743	Negative charged surface: 294.608	Volume: 385.75
Hydrophobic surface: 617.699	Hydrophilic surface: 62.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.