MMsINC Database Search


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MMsINC code: MMs02098847

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.168 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.14263	SlogP: 2.9382	Reactive groups: 0

Topological Properties
Globularity: 0.0906756	Sterimol/B1: 3.28053	Sterimol/B2: 3.29025	Sterimol/B3: 3.97685
Sterimol/B4: 7.27522	Sterimol/L: 14.6101

Surface and Volume Properties
Accessible surface: 554.097	Positive charged surface: 300.279	Negative charged surface: 253.818	Volume: 304.625
Hydrophobic surface: 488.88	Hydrophilic surface: 65.217

Pharmacophoric Properties
Hydrogen bond donors: 0	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.