MMsINC Database Search


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MMsINC code: MMs01691770

Type: Neutral
Formula: C₁₆H₂₃ClN₃+

SMILES:

Clc1n(nc(C)c1C[NH2+]Cc1ccccc1)CC(C)C

InChI:

InChI=1/C16H22ClN3/c1-12(2)11-20-16(17)15(13(3)19-20)10-18-9-14-7-5-4-6-8-14/h4-8,12,18H,9-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6014 kcal/mol

Physical Properties
Molecular Weight: 292.834 g/mol	logS: -3.28863	SlogP: 3.56372	Reactive groups: 0

Topological Properties
Globularity: 0.0754427	Sterimol/B1: 1.969	Sterimol/B2: 3.27925	Sterimol/B3: 3.95245
Sterimol/B4: 8.24809	Sterimol/L: 16.5993

Surface and Volume Properties
Accessible surface: 572.954	Positive charged surface: 373.831	Negative charged surface: 199.124	Volume: 305.375
Hydrophobic surface: 501.607	Hydrophilic surface: 71.347

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

MMs01691771
ENAMINE-ZINC06650933