MMsINC Database Search


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MMsINC code: MMs01727180

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.867 kcal/mol

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

Topological Properties
Globularity: 0.443029	Sterimol/B1: 3.24483	Sterimol/B2: 4.40742	Sterimol/B3: 4.91544
Sterimol/B4: 7.19976	Sterimol/L: 11.9653

Surface and Volume Properties
Accessible surface: 505.323	Positive charged surface: 272.85	Negative charged surface: 232.473	Volume: 295.875
Hydrophobic surface: 420.503	Hydrophilic surface: 84.82

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.