MMsINC Database Search


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MMsINC code: MMs01058283

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CNCc1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C18H17ClN2O2/c1-21-16-5-3-2-4-14(16)15(17(21)18(22)23)11-20-10-12-6-8-13(19)9-7-12/h2-9,20H,10-11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6294 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -3.9338	SlogP: 4.7117	Reactive groups: 0

Topological Properties
Globularity: 0.102567	Sterimol/B1: 3.52281	Sterimol/B2: 4.08513	Sterimol/B3: 4.74682
Sterimol/B4: 7.54508	Sterimol/L: 15.4488

Surface and Volume Properties
Accessible surface: 573.506	Positive charged surface: 325.95	Negative charged surface: 243.085	Volume: 306.875
Hydrophobic surface: 469.993	Hydrophilic surface: 103.513

Pharmacophoric Properties
Hydrogen bond donors: 3	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.