MMsINC Database Search


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MMsINC code: MMs01014603

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNCc1c2c([nH]c1C(O)=O)cccc2

InChI:

InChI=1/C18H17ClN2O2/c19-13-7-5-12(6-8-13)9-10-20-11-15-14-3-1-2-4-16(14)21-17(15)18(22)23/h1-8,20-21H,9-11H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9724 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.10126	SlogP: 4.11817	Reactive groups: 0

Topological Properties
Globularity: 0.0290766	Sterimol/B1: 2.55424	Sterimol/B2: 2.93308	Sterimol/B3: 3.29498
Sterimol/B4: 8.99736	Sterimol/L: 18.001

Surface and Volume Properties
Accessible surface: 587.637	Positive charged surface: 313.203	Negative charged surface: 269.718	Volume: 308.625
Hydrophobic surface: 455.235	Hydrophilic surface: 132.402

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.