MMsINC Database Search


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MMsINC code: MMs00981238

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃

SMILES:

Clc1c2CCCc2nc2c1ccc(c2)C(=O)N1CCC2(OCCO2)CC1

InChI:

InChI=1/C20H21ClN2O3/c21-18-14-2-1-3-16(14)22-17-12-13(4-5-15(17)18)19(24)23-8-6-20(7-9-23)25-10-11-26-20/h4-5,12H,1-3,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.581 kcal/mol

Physical Properties
Molecular Weight: 372.852 g/mol	logS: -4.3639	SlogP: 3.35594	Reactive groups: 0

Topological Properties
Globularity: 0.0590477	Sterimol/B1: 2.097	Sterimol/B2: 4.372	Sterimol/B3: 4.93449
Sterimol/B4: 5.19201	Sterimol/L: 18.0501

Surface and Volume Properties
Accessible surface: 601.2	Positive charged surface: 409.692	Negative charged surface: 186.366	Volume: 339.125
Hydrophobic surface: 534.598	Hydrophilic surface: 66.602

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.