MMsINC Database Search


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MMsINC code: MMs01207340

Type: Neutral
Formula: C₁₆H₂₂ClN₄+

SMILES:

Clc1cc2nc(nc(N3CC[NH+](CC3)CC)c2cc1)CC

InChI:

InChI=1/C16H21ClN4/c1-3-15-18-14-11-12(17)5-6-13(14)16(19-15)21-9-7-20(4-2)8-10-21/h5-6,11H,3-4,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8352 kcal/mol

Physical Properties
Molecular Weight: 305.833 g/mol	logS: -3.65099	SlogP: 1.57037	Reactive groups: 0

Topological Properties
Globularity: 0.0809709	Sterimol/B1: 2.38088	Sterimol/B2: 2.39115	Sterimol/B3: 4.38967
Sterimol/B4: 10.0336	Sterimol/L: 14.4398

Surface and Volume Properties
Accessible surface: 563.959	Positive charged surface: 386.972	Negative charged surface: 172.131	Volume: 304.75
Hydrophobic surface: 460.816	Hydrophilic surface: 103.143

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

MMs01207341
COMGENEX-ZINC06775213