MMsINC Database Search


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MMsINC code: MMs00847467

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C1CC(=O)Nc2c1cccc2

InChI:

InChI=1/C18H17ClN2O2/c19-13-7-5-12(6-8-13)9-10-20-18(23)15-11-17(22)21-16-4-2-1-3-14(15)16/h1-8,15H,9-11H2,(H,20,23)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.634 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.26355	SlogP: 3.12467	Reactive groups: 0

Topological Properties
Globularity: 0.0859077	Sterimol/B1: 2.47496	Sterimol/B2: 3.62305	Sterimol/B3: 3.86852
Sterimol/B4: 7.22414	Sterimol/L: 17.6969

Surface and Volume Properties
Accessible surface: 578.64	Positive charged surface: 298.905	Negative charged surface: 279.735	Volume: 304.125
Hydrophobic surface: 477.978	Hydrophilic surface: 100.662

Pharmacophoric Properties
Hydrogen bond donors: 2	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.