MMsINC Database Search


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MMsINC code: MMs01154894

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1N(CCCC1)C(=O)CCCC

InChI:

InChI=1/C18H22ClN3O2/c1-2-3-7-16(23)22-12-5-4-6-15(22)18-20-17(21-24-18)13-8-10-14(19)11-9-13/h8-11,15H,2-7,12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4712 kcal/mol

Physical Properties
Molecular Weight: 347.846 g/mol	logS: -5.95188	SlogP: 4.7293	Reactive groups: 0

Topological Properties
Globularity: 0.0852588	Sterimol/B1: 2.23502	Sterimol/B2: 3.45521	Sterimol/B3: 4.07409
Sterimol/B4: 11.1297	Sterimol/L: 16.0877

Surface and Volume Properties
Accessible surface: 617.114	Positive charged surface: 383.439	Negative charged surface: 233.675	Volume: 328.5
Hydrophobic surface: 544.68	Hydrophilic surface: 72.434

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.