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MMsINC code: MMs03955777

Type: Ionized
Formula: C₁₆H₂₃ClN₃O+

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCCC[NH+](CC)CC

InChI:

InChI=1/C16H22ClN3O/c1-3-20(4-2)9-5-8-18-16(21)15-11-12-10-13(17)6-7-14(12)19-15/h6-7,10-11,19H,3-5,8-9H2,1-2H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.545 kcal/mol

Physical Properties
Molecular Weight: 308.833 g/mol	logS: -3.43781	SlogP: 1.8659	Reactive groups: 0

Topological Properties
Globularity: 0.0403788	Sterimol/B1: 2.17232	Sterimol/B2: 3.33792	Sterimol/B3: 5.13584
Sterimol/B4: 5.74394	Sterimol/L: 19.0667

Surface and Volume Properties
Accessible surface: 600.419	Positive charged surface: 366.804	Negative charged surface: 228.446	Volume: 308.875
Hydrophobic surface: 469.725	Hydrophilic surface: 130.694

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs03955776
VITASM-ZINC04679430