MMsINC Database Search


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MMsINC code: MMs00892446

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₃

SMILES:

Clc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCCOC)c(OC)cc1

InChI:

InChI=1/C18H18ClN3O3/c1-24-8-7-20-18(23)12-3-5-15-14(9-12)21-11-22(15)16-10-13(19)4-6-17(16)25-2/h3-6,9-11H,7-8H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7442 kcal/mol

Physical Properties
Molecular Weight: 359.813 g/mol	logS: -4.59589	SlogP: 3.0637	Reactive groups: 0

Topological Properties
Globularity: 0.0947056	Sterimol/B1: 2.22833	Sterimol/B2: 4.14353	Sterimol/B3: 6.14736
Sterimol/B4: 7.46074	Sterimol/L: 17.0516

Surface and Volume Properties
Accessible surface: 623.687	Positive charged surface: 412.543	Negative charged surface: 211.143	Volume: 330
Hydrophobic surface: 544.063	Hydrophilic surface: 79.624

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.