MMsINC Database Search


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MMsINC code: MMs00087295

Type: Ionized
Formula: C₁₄H₂₀ClN₂O₃+

SMILES:

Clc1cc(C(=O)NCC[NH+]2CCOCC2)c(OC)cc1

InChI:

InChI=1/C14H19ClN2O3/c1-19-13-3-2-11(15)10-12(13)14(18)16-4-5-17-6-8-20-9-7-17/h2-3,10H,4-9H2,1H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8187 kcal/mol

Physical Properties
Molecular Weight: 299.778 g/mol	logS: -2.48066	SlogP: -0.0065	Reactive groups: 0

Topological Properties
Globularity: 0.0551364	Sterimol/B1: 2.34387	Sterimol/B2: 2.90185	Sterimol/B3: 3.68734
Sterimol/B4: 8.5083	Sterimol/L: 15.6614

Surface and Volume Properties
Accessible surface: 541.956	Positive charged surface: 395.4	Negative charged surface: 146.556	Volume: 283.5
Hydrophobic surface: 471.383	Hydrophilic surface: 70.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00087294
ASINEX-ZINC00184187