MMsINC Database Search


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MMsINC code: MMs00779262

Type: Neutral
Formula: C₂₄H₂₀ClN₃O

SMILES:

Clc1ccccc1N1C(=Nc2c(cccc2)C1=O)\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C24H20ClN3O/c1-27(2)18-14-11-17(12-15-18)13-16-23-26-21-9-5-3-7-19(21)24(29)28(23)22-10-6-4-8-20(22)25/h3-16H,1-2H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.052 kcal/mol

Physical Properties
Molecular Weight: 401.897 g/mol	logS: -6.84474	SlogP: 5.8098	Reactive groups: 0

Topological Properties
Globularity: 0.0326366	Sterimol/B1: 3.64618	Sterimol/B2: 4.02051	Sterimol/B3: 4.72766
Sterimol/B4: 8.78599	Sterimol/L: 18.2573

Surface and Volume Properties
Accessible surface: 668.148	Positive charged surface: 383.798	Negative charged surface: 284.35	Volume: 386
Hydrophobic surface: 634.416	Hydrophilic surface: 33.732

Pharmacophoric Properties
Hydrogen bond donors: 0	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.