MMsINC Database Search


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MMsINC code: MMs01717362

Type: Neutral
Formula: C₂₃H₂₄ClN₃

SMILES:

Clc1cc2nccc(N\N=C(\C)/c3ccc(cc3)C3CCCCC3)c2cc1

InChI:

InChI=1/C23H24ClN3/c1-16(17-7-9-19(10-8-17)18-5-3-2-4-6-18)26-27-22-13-14-25-23-15-20(24)11-12-21(22)23/h7-15,18H,2-6H2,1H3,(H,25,27)/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.789 kcal/mol

Physical Properties
Molecular Weight: 377.919 g/mol	logS: -7.58388	SlogP: 6.772	Reactive groups: 0

Topological Properties
Globularity: 0.022643	Sterimol/B1: 2.06006	Sterimol/B2: 3.61776	Sterimol/B3: 3.63164
Sterimol/B4: 7.8014	Sterimol/L: 21.9826

Surface and Volume Properties
Accessible surface: 660.387	Positive charged surface: 390.452	Negative charged surface: 264.625	Volume: 374.75
Hydrophobic surface: 622.795	Hydrophilic surface: 37.592

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.