MMsINC Database Search


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MMsINC code: MMs01014868

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃

SMILES:

Clc1cc(C(=O)Nc2cc3c(N=C4N(CCCC4)C3=O)cc2)c(OC)cc1

InChI:

InChI=1/C20H18ClN3O3/c1-27-17-8-5-12(21)10-15(17)19(25)22-13-6-7-16-14(11-13)20(26)24-9-3-2-4-18(24)23-16/h5-8,10-11H,2-4,9H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5611 kcal/mol

Physical Properties
Molecular Weight: 383.835 g/mol	logS: -5.27442	SlogP: 4.2706	Reactive groups: 0

Topological Properties
Globularity: 0.0226682	Sterimol/B1: 2.22873	Sterimol/B2: 2.30112	Sterimol/B3: 4.0806
Sterimol/B4: 8.23725	Sterimol/L: 18.4392

Surface and Volume Properties
Accessible surface: 617.827	Positive charged surface: 385.481	Negative charged surface: 232.346	Volume: 340.75
Hydrophobic surface: 532.175	Hydrophilic surface: 85.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.