MMsINC Database Search


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MMsINC code: MMs01808795

Type: Neutral
Formula: C₂₁H₂₂N₅+

SMILES:

[n+]1(cc[nH]c1C)C=1n2nc(C)c(c2N=C2C=1CCCC2)-c1ccccc1

InChI:

InChI=1/C21H21N5/c1-14-19(16-8-4-3-5-9-16)20-23-18-11-7-6-10-17(18)21(26(20)24-14)25-13-12-22-15(25)2/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.685 kcal/mol

Physical Properties
Molecular Weight: 344.442 g/mol	logS: -4.8975	SlogP: 3.97683	Reactive groups: 0

Topological Properties
Globularity: 0.11737	Sterimol/B1: 2.30744	Sterimol/B2: 3.65325	Sterimol/B3: 4.37899
Sterimol/B4: 9.36645	Sterimol/L: 14.7863

Surface and Volume Properties
Accessible surface: 605.075	Positive charged surface: 433.698	Negative charged surface: 171.377	Volume: 342.75
Hydrophobic surface: 515.21	Hydrophilic surface: 89.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.