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MMsINC code: MMs01695277

Type: Ionized
Formula: C₁₉H₂₉ClN₃O+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(CC1)CC(=O)NC1CCCCC1

InChI:

InChI=1/C19H28ClN3O/c20-17-8-6-16(7-9-17)14-22-10-12-23(13-11-22)15-19(24)21-18-4-2-1-3-5-18/h6-9,18H,1-5,10-15H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7556 kcal/mol

Physical Properties
Molecular Weight: 350.914 g/mol	logS: -3.65667	SlogP: 1.7558	Reactive groups: 0

Topological Properties
Globularity: 0.0465773	Sterimol/B1: 2.49584	Sterimol/B2: 4.60575	Sterimol/B3: 5.07262
Sterimol/B4: 6.59172	Sterimol/L: 18.7673

Surface and Volume Properties
Accessible surface: 649.237	Positive charged surface: 465.804	Negative charged surface: 183.433	Volume: 358
Hydrophobic surface: 584.527	Hydrophilic surface: 64.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01695276
ENAMINE-ZINC06729959