MMsINC Database Search


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MMsINC code: MMs00159400

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃

SMILES:

Clc1ccc(OCC(=O)N2CCN(CC2)C(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C20H21ClN2O3/c21-17-6-8-18(9-7-17)26-15-20(25)23-12-10-22(11-13-23)19(24)14-16-4-2-1-3-5-16/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.808 kcal/mol

Physical Properties
Molecular Weight: 372.852 g/mol	logS: -4.28092	SlogP: 2.63227	Reactive groups: 0

Topological Properties
Globularity: 0.0346572	Sterimol/B1: 3.58649	Sterimol/B2: 3.8718	Sterimol/B3: 4.04382
Sterimol/B4: 5.77206	Sterimol/L: 21.1801

Surface and Volume Properties
Accessible surface: 648.827	Positive charged surface: 375.229	Negative charged surface: 273.598	Volume: 350.25
Hydrophobic surface: 580.903	Hydrophilic surface: 67.924

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.