MMsINC Database Search


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MMsINC code: MMs00348094

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)N2CC(CCC2)C)cc1

InChI:

InChI=1/C17H21ClN2O2/c1-12-3-2-8-19(10-12)17(22)13-9-16(21)20(11-13)15-6-4-14(18)5-7-15/h4-7,12-13H,2-3,8-11H2,1H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0551 kcal/mol

Physical Properties
Molecular Weight: 320.82 g/mol	logS: -3.02501	SlogP: 2.9514	Reactive groups: 0

Topological Properties
Globularity: 0.0430851	Sterimol/B1: 2.15776	Sterimol/B2: 2.69324	Sterimol/B3: 4.58453
Sterimol/B4: 5.32552	Sterimol/L: 18.0495

Surface and Volume Properties
Accessible surface: 550.133	Positive charged surface: 334.897	Negative charged surface: 215.236	Volume: 301.875
Hydrophobic surface: 464.122	Hydrophilic surface: 86.011

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.