MMsINC Database Search


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MMsINC code: MMs00397756

Type: Neutral
Formula: C₂₀H₂₆ClN₃O

SMILES:

Clc1ccccc1CNCC(=O)Nc1ccc(N(CC)CC)cc1C

InChI:

InChI=1/C20H26ClN3O/c1-4-24(5-2)17-10-11-19(15(3)12-17)23-20(25)14-22-13-16-8-6-7-9-18(16)21/h6-12,22H,4-5,13-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.925 kcal/mol

Physical Properties
Molecular Weight: 359.901 g/mol	logS: -4.5984	SlogP: 4.48932	Reactive groups: 0

Topological Properties
Globularity: 0.0592755	Sterimol/B1: 2.18869	Sterimol/B2: 2.56285	Sterimol/B3: 5.8724
Sterimol/B4: 7.73868	Sterimol/L: 18.5688

Surface and Volume Properties
Accessible surface: 660.326	Positive charged surface: 413.484	Negative charged surface: 246.842	Volume: 364.5
Hydrophobic surface: 548.372	Hydrophilic surface: 111.954

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.