MMsINC Database Search


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MMsINC code: MMs00420330

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)N2CCCCCC2)cc1

InChI:

InChI=1/C17H21ClN2O2/c18-14-5-7-15(8-6-14)20-12-13(11-16(20)21)17(22)19-9-3-1-2-4-10-19/h5-8,13H,1-4,9-12H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2924 kcal/mol

Physical Properties
Molecular Weight: 320.82 g/mol	logS: -3.02501	SlogP: 3.0955	Reactive groups: 0

Topological Properties
Globularity: 0.0591679	Sterimol/B1: 3.21718	Sterimol/B2: 3.68717	Sterimol/B3: 3.92786
Sterimol/B4: 5.11708	Sterimol/L: 17.2773

Surface and Volume Properties
Accessible surface: 540.118	Positive charged surface: 327.663	Negative charged surface: 212.456	Volume: 302.5
Hydrophobic surface: 484.055	Hydrophilic surface: 56.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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.