MMsINC Database Search


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MMsINC code: MMs00734144

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CC(=O)NCC(=O)N1CCCCCC1

InChI:

InChI=1/C16H21ClN2O2/c17-14-7-5-13(6-8-14)11-15(20)18-12-16(21)19-9-3-1-2-4-10-19/h5-8H,1-4,9-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6657 kcal/mol

Physical Properties
Molecular Weight: 308.809 g/mol	logS: -3.34927	SlogP: 2.40127	Reactive groups: 0

Topological Properties
Globularity: 0.0672831	Sterimol/B1: 2.96486	Sterimol/B2: 3.29001	Sterimol/B3: 4.58813
Sterimol/B4: 4.83398	Sterimol/L: 17.7342

Surface and Volume Properties
Accessible surface: 562.194	Positive charged surface: 356.643	Negative charged surface: 205.551	Volume: 295.125
Hydrophobic surface: 488.607	Hydrophilic surface: 73.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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.