MMsINC Database Search


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MMsINC code: MMs00843066

Type: Neutral
Formula: C₁₈H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)C1N(C2CCCC2)C(=O)CC1

InChI:

InChI=1/C18H23ClN2O2/c19-14-7-5-13(6-8-14)11-12-20-18(23)16-9-10-17(22)21(16)15-3-1-2-4-15/h5-8,15-16H,1-4,9-12H2,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4126 kcal/mol

Physical Properties
Molecular Weight: 334.847 g/mol	logS: -3.5818	SlogP: 2.93227	Reactive groups: 0

Topological Properties
Globularity: 0.0700764	Sterimol/B1: 2.47318	Sterimol/B2: 3.86583	Sterimol/B3: 4.94296
Sterimol/B4: 5.57246	Sterimol/L: 18.0043

Surface and Volume Properties
Accessible surface: 598.89	Positive charged surface: 379.113	Negative charged surface: 219.776	Volume: 323.25
Hydrophobic surface: 552.363	Hydrophilic surface: 46.527

Pharmacophoric Properties
Hydrogen bond donors: 1	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.