MMsINC Database Search


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MMsINC code: MMs01867166

Type: Neutral
Formula: C₂₃H₂₀ClN₄+

SMILES:

Clc1ccc2[n+](c1)c(Nc1ccc(cc1C)C)c([nH]2)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H19ClN4/c1-14-7-9-19(15(2)11-14)26-23-22(27-21-10-8-16(24)13-28(21)23)18-12-25-20-6-4-3-5-17(18)20/h3-13,25-26H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108 kcal/mol

Physical Properties
Molecular Weight: 387.894 g/mol	logS: -7.56824	SlogP: 5.91554	Reactive groups: 0

Topological Properties
Globularity: 0.265434	Sterimol/B1: 2.52028	Sterimol/B2: 3.46433	Sterimol/B3: 5.56421
Sterimol/B4: 10.6611	Sterimol/L: 14.3148

Surface and Volume Properties
Accessible surface: 647.301	Positive charged surface: 362.278	Negative charged surface: 282.989	Volume: 370.875
Hydrophobic surface: 558.892	Hydrophilic surface: 88.409

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.