MMsINC Database Search


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MMsINC code: MMs00709034

Type: Tautomer
Formula: C₂₀H₂₇N₄+3

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1C[NH+]1CC[NH+](CC1)C)cccc2

InChI:

InChI=1/C20H24N4/c1-22-11-13-23(14-12-22)16-20-21-18-9-5-6-10-19(18)24(20)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.219 kcal/mol

Physical Properties
Molecular Weight: 323.464 g/mol	logS: -3.14332	SlogP: -0.0503	Reactive groups: 0

Topological Properties
Globularity: 0.163369	Sterimol/B1: 3.29334	Sterimol/B2: 3.57167	Sterimol/B3: 5.05685
Sterimol/B4: 6.48948	Sterimol/L: 15.3128

Surface and Volume Properties
Accessible surface: 561.659	Positive charged surface: 443.29	Negative charged surface: 118.369	Volume: 348.25
Hydrophobic surface: 457.962	Hydrophilic surface: 103.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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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Parent related molecule:

MMs00709033
CHEMBRIDGE-ZINC02433588