MMsINC Database Search


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MMsINC code: MMs02700403

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1cc(N2Cc3cc(NC(=O)C)ccc3OC2)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.454 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.08912	SlogP: 4.22972	Reactive groups: 0

Topological Properties
Globularity: 0.0168821	Sterimol/B1: 2.65067	Sterimol/B2: 2.98125	Sterimol/B3: 3.84896
Sterimol/B4: 6.68408	Sterimol/L: 16.9104

Surface and Volume Properties
Accessible surface: 549.816	Positive charged surface: 311.787	Negative charged surface: 238.03	Volume: 293.5
Hydrophobic surface: 468.664	Hydrophilic surface: 81.152

Pharmacophoric Properties
Hydrogen bond donors: 1	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.