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MMsINC code: MMs01710638

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)CNC(=O)CN1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C20H21ClN2O/c21-19-8-6-16(7-9-19)14-22-20(24)15-23-12-10-18(11-13-23)17-4-2-1-3-5-17/h1-10H,11-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8385 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -4.47726	SlogP: 4.0119	Reactive groups: 0

Topological Properties
Globularity: 0.044742	Sterimol/B1: 2.72194	Sterimol/B2: 3.38952	Sterimol/B3: 3.93943
Sterimol/B4: 4.69873	Sterimol/L: 21.6236

Surface and Volume Properties
Accessible surface: 633.236	Positive charged surface: 376.611	Negative charged surface: 256.625	Volume: 337.375
Hydrophobic surface: 571.294	Hydrophilic surface: 61.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01710639
ENAMINE-ZINC06882077