MMsINC Database Search


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MMsINC code: MMs00845849

Type: Neutral
Formula: C₁₈H₂₆ClN₃O

SMILES:

Clc1ccc(cc1)C(N1CCN(CC1)C)C(=O)NC1CCCC1

InChI:

InChI=1/C18H26ClN3O/c1-21-10-12-22(13-11-21)17(14-6-8-15(19)9-7-14)18(23)20-16-4-2-3-5-16/h6-9,16-17H,2-5,10-13H2,1H3,(H,20,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.27 kcal/mol

Physical Properties
Molecular Weight: 335.879 g/mol	logS: -3.16584	SlogP: 2.7828	Reactive groups: 0

Topological Properties
Globularity: 0.100034	Sterimol/B1: 3.12519	Sterimol/B2: 3.38484	Sterimol/B3: 4.06588
Sterimol/B4: 9.10988	Sterimol/L: 15.5023

Surface and Volume Properties
Accessible surface: 592.136	Positive charged surface: 428.627	Negative charged surface: 163.509	Volume: 330.75
Hydrophobic surface: 568.341	Hydrophilic surface: 23.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00845850
CHEMDIV-ZINC00246722