MMsINC Database Search


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MMsINC code: MMs00420066

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₄

SMILES:

Clc1cc(NC(=O)C2CCN(CC2)C(=O)c2occc2)c(OC)cc1

InChI:

InChI=1/C18H19ClN2O4/c1-24-15-5-4-13(19)11-14(15)20-17(22)12-6-8-21(9-7-12)18(23)16-3-2-10-25-16/h2-5,10-12H,6-9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6045 kcal/mol

Physical Properties
Molecular Weight: 362.813 g/mol	logS: -4.26655	SlogP: 3.4325	Reactive groups: 0

Topological Properties
Globularity: 0.101937	Sterimol/B1: 2.71577	Sterimol/B2: 2.72814	Sterimol/B3: 6.68678
Sterimol/B4: 6.7233	Sterimol/L: 16.6103

Surface and Volume Properties
Accessible surface: 613.427	Positive charged surface: 374.143	Negative charged surface: 239.284	Volume: 326.125
Hydrophobic surface: 543.908	Hydrophilic surface: 69.519

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: no related molecules available.