MMsINC Database Search


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MMsINC code: MMs02219834

Type: Neutral
Formula: C₂₁H₂₁N₆+3

SMILES:

[n+]1(ccccc1-c1nc(nc(n1)-c1[n+](cccc1)C)-c1[n+](cccc1)C)C

InChI:

InChI=1/C21H21N6/c1-25-13-7-4-10-16(25)19-22-20(17-11-5-8-14-26(17)2)24-21(23-19)18-12-6-9-15-27(18)3/h4-15H,1-3H3/q+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.05 kcal/mol

Physical Properties
Molecular Weight: 357.441 g/mol	logS: -4.24802	SlogP: 2.4237	Reactive groups: 0

Topological Properties
Globularity: 0.0152255	Sterimol/B1: 2.20197	Sterimol/B2: 2.65668	Sterimol/B3: 5.92227
Sterimol/B4: 8.66884	Sterimol/L: 14.6432

Surface and Volume Properties
Accessible surface: 587.407	Positive charged surface: 430.897	Negative charged surface: 156.51	Volume: 353.125
Hydrophobic surface: 449.285	Hydrophilic surface: 138.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.