MMsINC Database Search


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MMsINC code: MMs02125317

Type: Neutral
Formula: C₁₈H₂₀ClN₄+

SMILES:

Clc1ccc(N2CC[NH+](CC2)Cc2c3cccnc3[nH]c2)cc1

InChI:

InChI=1/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1926 kcal/mol

Physical Properties
Molecular Weight: 327.839 g/mol	logS: -4.5782	SlogP: 2.3878	Reactive groups: 0

Topological Properties
Globularity: 0.0614164	Sterimol/B1: 2.44536	Sterimol/B2: 2.86784	Sterimol/B3: 4.05405
Sterimol/B4: 6.65766	Sterimol/L: 17.699

Surface and Volume Properties
Accessible surface: 576.892	Positive charged surface: 374.379	Negative charged surface: 199.393	Volume: 319.75
Hydrophobic surface: 482.471	Hydrophilic surface: 94.421

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02125318
LOPAC-ZINC00006141