MMsINC Database Search


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MMsINC code: MMs00074477

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C17H21ClN2O2/c18-13-6-8-15(9-7-13)20-11-12(10-16(20)21)17(22)19-14-4-2-1-3-5-14/h6-9,12,14H,1-5,10-11H2,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2928 kcal/mol

Physical Properties
Molecular Weight: 320.82 g/mol	logS: -3.64622	SlogP: 3.1418	Reactive groups: 0

Topological Properties
Globularity: 0.102481	Sterimol/B1: 2.81317	Sterimol/B2: 4.5385	Sterimol/B3: 4.70712
Sterimol/B4: 5.17819	Sterimol/L: 17.1763

Surface and Volume Properties
Accessible surface: 559.843	Positive charged surface: 345.191	Negative charged surface: 214.652	Volume: 302.75
Hydrophobic surface: 496.866	Hydrophilic surface: 62.977

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.