MMsINC Database Search


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MMsINC code: MMs01809615

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(on1)CCC(=O)N(Cc1ccccc1)CC

InChI:

InChI=1/C20H20ClN3O2/c1-2-24(14-15-8-4-3-5-9-15)19(25)13-12-18-22-20(23-26-18)16-10-6-7-11-17(16)21/h3-11H,2,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4526 kcal/mol

Physical Properties
Molecular Weight: 369.852 g/mol	logS: -5.99666	SlogP: 4.63767	Reactive groups: 0

Topological Properties
Globularity: 0.052918	Sterimol/B1: 2.06488	Sterimol/B2: 3.27767	Sterimol/B3: 4.24352
Sterimol/B4: 7.61627	Sterimol/L: 19.201

Surface and Volume Properties
Accessible surface: 641.311	Positive charged surface: 357.096	Negative charged surface: 284.215	Volume: 349
Hydrophobic surface: 551.532	Hydrophilic surface: 89.779

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.