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MMsINC code: MMs00113187

Type: Ionized
Formula: C₁₇H₂₆ClN₂O+

SMILES:

Clc1ccc(cc1)C[NH+]1CCC(CC1)C(=O)NC(CC)C

InChI:

InChI=1/C17H25ClN2O/c1-3-13(2)19-17(21)15-8-10-20(11-9-15)12-14-4-6-16(18)7-5-14/h4-7,13,15H,3,8-12H2,1-2H3,(H,19,21)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5633 kcal/mol

Physical Properties
Molecular Weight: 309.861 g/mol	logS: -3.30385	SlogP: 2.316	Reactive groups: 0

Topological Properties
Globularity: 0.0815149	Sterimol/B1: 2.85082	Sterimol/B2: 3.66196	Sterimol/B3: 4.79277
Sterimol/B4: 5.79848	Sterimol/L: 17.5731

Surface and Volume Properties
Accessible surface: 598.705	Positive charged surface: 393.389	Negative charged surface: 205.316	Volume: 321.5
Hydrophobic surface: 505.609	Hydrophilic surface: 93.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00113186
ASINEX-ZINC00299569