MMsINC Database Search


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MMsINC code: MMs00825244

Type: Neutral
Formula: C₁₆H₂₁ClN₃+

SMILES:

Clc1cc2nc(N3CCC[NH+](CC3)C)cc(c2cc1)C

InChI:

InChI=1/C16H20ClN3/c1-12-10-16(20-7-3-6-19(2)8-9-20)18-15-11-13(17)4-5-14(12)15/h4-5,10-11H,3,6-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7747 kcal/mol

Physical Properties
Molecular Weight: 290.818 g/mol	logS: -3.64441	SlogP: 1.92142	Reactive groups: 0

Topological Properties
Globularity: 0.108026	Sterimol/B1: 2.27476	Sterimol/B2: 3.65232	Sterimol/B3: 3.82263
Sterimol/B4: 8.48629	Sterimol/L: 14.2735

Surface and Volume Properties
Accessible surface: 517.892	Positive charged surface: 358.535	Negative charged surface: 154.241	Volume: 291.625
Hydrophobic surface: 450.858	Hydrophilic surface: 67.034

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs00825245
CHEMBRIDGE-ZINC05006534