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MMsINC code: MMs00791852

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₃

SMILES:

Clc1cccc(NC(=O)CN2CCN(CC2)C(=O)c2occc2)c1C

InChI:

InChI=1/C18H20ClN3O3/c1-13-14(19)4-2-5-15(13)20-17(23)12-21-7-9-22(10-8-21)18(24)16-6-3-11-25-16/h2-6,11H,7-10,12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.073 kcal/mol

Physical Properties
Molecular Weight: 361.829 g/mol	logS: -4.11451	SlogP: 2.63792	Reactive groups: 0

Topological Properties
Globularity: 0.0228288	Sterimol/B1: 1.969	Sterimol/B2: 2.90849	Sterimol/B3: 3.46796
Sterimol/B4: 6.80006	Sterimol/L: 20.2083

Surface and Volume Properties
Accessible surface: 608.058	Positive charged surface: 365.427	Negative charged surface: 242.63	Volume: 333.125
Hydrophobic surface: 539.928	Hydrophilic surface: 68.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00791853
CHEMBRIDGE-ZINC04819876