MMsINC Database Search


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MMsINC code: MMs01209118

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₂

SMILES:

Clc1cc2nc(oc2cc1)-c1c(cccc1NC(=O)NCCC)C

InChI:

InChI=1/C18H18ClN3O2/c1-3-9-20-18(23)22-13-6-4-5-11(2)16(13)17-21-14-10-12(19)7-8-15(14)24-17/h4-8,10H,3,9H2,1-2H3,(H2,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5951 kcal/mol

Physical Properties
Molecular Weight: 343.814 g/mol	logS: -6.48105	SlogP: 4.98812	Reactive groups: 0

Topological Properties
Globularity: 0.0324986	Sterimol/B1: 2.79429	Sterimol/B2: 3.07716	Sterimol/B3: 5.81661
Sterimol/B4: 7.90324	Sterimol/L: 15.7495

Surface and Volume Properties
Accessible surface: 610.784	Positive charged surface: 352.91	Negative charged surface: 257.875	Volume: 320
Hydrophobic surface: 511.044	Hydrophilic surface: 99.74

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.