MMsINC Database Search


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MMsINC code: MMs01046722

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1cc2N(CC(Oc2cc1)C)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H17ClN2O2/c1-11-3-6-14(7-4-11)19-17(21)20-10-12(2)22-16-8-5-13(18)9-15(16)20/h3-9,12H,10H2,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5063 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.8807	SlogP: 4.46782	Reactive groups: 0

Topological Properties
Globularity: 0.0301349	Sterimol/B1: 2.92666	Sterimol/B2: 3.00766	Sterimol/B3: 5.83574
Sterimol/B4: 6.40204	Sterimol/L: 15.5404

Surface and Volume Properties
Accessible surface: 555.868	Positive charged surface: 311.205	Negative charged surface: 244.662	Volume: 292.75
Hydrophobic surface: 501.121	Hydrophilic surface: 54.747

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

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.