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MMsINC code: MMs00845837

Type: Neutral
Formula: C₁₉H₂₈ClN₃O

SMILES:

Clc1ccc(cc1)C(N1CCN(CC1)C)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H28ClN3O/c1-22-11-13-23(14-12-22)18(15-7-9-16(20)10-8-15)19(24)21-17-5-3-2-4-6-17/h7-10,17-18H,2-6,11-14H2,1H3,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.931 kcal/mol

Physical Properties
Molecular Weight: 349.906 g/mol	logS: -3.68106	SlogP: 3.1729	Reactive groups: 0

Topological Properties
Globularity: 0.105017	Sterimol/B1: 2.70933	Sterimol/B2: 3.6824	Sterimol/B3: 4.07501
Sterimol/B4: 10.1825	Sterimol/L: 16.1329

Surface and Volume Properties
Accessible surface: 617.453	Positive charged surface: 455.882	Negative charged surface: 161.57	Volume: 347.375
Hydrophobic surface: 594.222	Hydrophilic surface: 23.231

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

MMs00845838
CHEMDIV-ZINC00246689