MMsINC Database Search


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MMsINC code: MMs00333962

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₃

SMILES:

Clc1ccccc1OCC(=O)Nc1ccccc1N1CCN(CC1)C(=O)C

InChI:

InChI=1/C20H22ClN3O3/c1-15(25)23-10-12-24(13-11-23)18-8-4-3-7-17(18)22-20(26)14-27-19-9-5-2-6-16(19)21/h2-9H,10-14H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.663 kcal/mol

Physical Properties
Molecular Weight: 387.867 g/mol	logS: -4.31617	SlogP: 3.026	Reactive groups: 0

Topological Properties
Globularity: 0.0618559	Sterimol/B1: 2.4253	Sterimol/B2: 2.59334	Sterimol/B3: 4.9049
Sterimol/B4: 10.2182	Sterimol/L: 17.1099

Surface and Volume Properties
Accessible surface: 655.326	Positive charged surface: 392.823	Negative charged surface: 262.503	Volume: 361.5
Hydrophobic surface: 568.468	Hydrophilic surface: 86.858

Pharmacophoric Properties
Hydrogen bond donors: 1	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.