MMsINC Database Search


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MMsINC code: MMs01727179

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc2c(NC(=O)CN3CC(OC23c2ccccc2)C)cc1

InChI:

InChI=1/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)/t12-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.136 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.7841	SlogP: 3.5254	Reactive groups: 0

Topological Properties
Globularity: 0.469082	Sterimol/B1: 1.99092	Sterimol/B2: 5.297	Sterimol/B3: 5.56816
Sterimol/B4: 9.30284	Sterimol/L: 11.3402

Surface and Volume Properties
Accessible surface: 517.738	Positive charged surface: 279.981	Negative charged surface: 237.757	Volume: 295.5
Hydrophobic surface: 430.204	Hydrophilic surface: 87.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.