MMsINC Database Search


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MMsINC code: MMs01166557

Type: Neutral
Formula: C₂₀H₂₆ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1nc(on1)C1N(CCCC1)C(=O)CCCCCC

InChI:

InChI=1/C20H26ClN3O2/c1-2-3-4-5-12-18(25)24-13-7-6-11-17(24)20-22-19(23-26-20)15-9-8-10-16(21)14-15/h8-10,14,17H,2-7,11-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6675 kcal/mol

Physical Properties
Molecular Weight: 375.9 g/mol	logS: -6.98232	SlogP: 5.5095	Reactive groups: 0

Topological Properties
Globularity: 0.0743896	Sterimol/B1: 3.46605	Sterimol/B2: 3.71008	Sterimol/B3: 5.20337
Sterimol/B4: 10.3142	Sterimol/L: 16.6458

Surface and Volume Properties
Accessible surface: 676.55	Positive charged surface: 439.591	Negative charged surface: 236.959	Volume: 363.25
Hydrophobic surface: 603.807	Hydrophilic surface: 72.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.