MMsINC Database Search


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MMsINC code: MMs03649980

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)C(N1CCCC1C(O)=O)c1ccncc1

InChI:

InChI=1/C17H17ClN2O2/c18-14-5-3-12(4-6-14)16(13-7-9-19-10-8-13)20-11-1-2-15(20)17(21)22/h3-10,15-16H,1-2,11H2,(H,21,22)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5697 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -3.0486	SlogP: 3.4689	Reactive groups: 0

Topological Properties
Globularity: 0.250998	Sterimol/B1: 2.48147	Sterimol/B2: 5.46035	Sterimol/B3: 5.49706
Sterimol/B4: 6.01505	Sterimol/L: 13.9514

Surface and Volume Properties
Accessible surface: 517.284	Positive charged surface: 321.84	Negative charged surface: 195.444	Volume: 292.75
Hydrophobic surface: 436.541	Hydrophilic surface: 80.743

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.