MMsINC Database Search


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MMsINC code: MMs01974807

Type: Ionized
Formula: C₁₆H₂₂ClN₃O+2

SMILES:

Clc1cc(C[NH+]2CC[NH+](CC2)CC)c(O)c2ncccc12

InChI:

InChI=1/C16H20ClN3O/c1-2-19-6-8-20(9-7-19)11-12-10-14(17)13-4-3-5-18-15(13)16(12)21/h3-5,10,21H,2,6-9,11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.562 kcal/mol

Physical Properties
Molecular Weight: 307.825 g/mol	logS: -2.54237	SlogP: 0.1635	Reactive groups: 0

Topological Properties
Globularity: 0.0777844	Sterimol/B1: 2.58786	Sterimol/B2: 3.66046	Sterimol/B3: 4.06673
Sterimol/B4: 6.58801	Sterimol/L: 16.0573

Surface and Volume Properties
Accessible surface: 539.87	Positive charged surface: 387.261	Negative charged surface: 147.515	Volume: 302
Hydrophobic surface: 430.91	Hydrophilic surface: 108.96

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

MMs01974806
IFLAB-ZINC00134611