MMsINC Database Search


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MMsINC code: MMs01653296

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂

SMILES:

Clc1ccccc1OCC(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H23ClN2O2/c21-18-8-4-5-9-19(18)25-15-20(24)22-17-10-12-23(13-11-17)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5046 kcal/mol

Physical Properties
Molecular Weight: 358.869 g/mol	logS: -4.56029	SlogP: 3.766	Reactive groups: 0

Topological Properties
Globularity: 0.0548701	Sterimol/B1: 2.55176	Sterimol/B2: 3.1198	Sterimol/B3: 5.59409
Sterimol/B4: 6.92349	Sterimol/L: 19.4842

Surface and Volume Properties
Accessible surface: 650.849	Positive charged surface: 395.827	Negative charged surface: 255.023	Volume: 347.75
Hydrophobic surface: 596.685	Hydrophilic surface: 54.164

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

MMs01653297
ENAMINE-ZINC06082997