MMsINC Database Search


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MMsINC code: MMs01941186

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₃

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NC1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C17H20ClN3O3/c1-2-24-17(23)21-7-5-13(6-8-21)19-16(22)15-10-11-9-12(18)3-4-14(11)20-15/h3-4,9-10,13,20H,2,5-8H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.60112 kcal/mol

Physical Properties
Molecular Weight: 349.818 g/mol	logS: -3.73111	SlogP: 3.172	Reactive groups: 0

Topological Properties
Globularity: 0.0634551	Sterimol/B1: 2.23449	Sterimol/B2: 3.7639	Sterimol/B3: 4.47281
Sterimol/B4: 6.39423	Sterimol/L: 20.7114

Surface and Volume Properties
Accessible surface: 613.072	Positive charged surface: 375.024	Negative charged surface: 232.888	Volume: 320.5
Hydrophobic surface: 492.241	Hydrophilic surface: 120.831

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.