MMsINC Database Search


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MMsINC code: MMs00901440

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₂

SMILES:

Clc1ccccc1CN1C(CCC1=O)C(=O)NCCCC

InChI:

InChI=1/C16H21ClN2O2/c1-2-3-10-18-16(21)14-8-9-15(20)19(14)11-12-6-4-5-7-13(12)17/h4-7,14H,2-3,8-11H2,1H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1509 kcal/mol

Physical Properties
Molecular Weight: 308.809 g/mol	logS: -3.60861	SlogP: 3.0137	Reactive groups: 0

Topological Properties
Globularity: 0.0688061	Sterimol/B1: 3.5806	Sterimol/B2: 3.6755	Sterimol/B3: 4.00961
Sterimol/B4: 5.70455	Sterimol/L: 17.5599

Surface and Volume Properties
Accessible surface: 556.325	Positive charged surface: 347.51	Negative charged surface: 208.815	Volume: 296.75
Hydrophobic surface: 465.844	Hydrophilic surface: 90.481

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.