MMsINC Database Search


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MMsINC code: MMs03378372

Type: Neutral
Formula: C₂₀H₂₂N₅+

SMILES:

[n+]1(c2c([nH]c1\C=N\c1nc3c(n1CCCC)cccc3)cccc2)C

InChI:

InChI=1/C20H21N5/c1-3-4-13-25-18-12-8-6-10-16(18)23-20(25)21-14-19-22-15-9-5-7-11-17(15)24(19)2/h5-12,14H,3-4,13H2,1-2H3/p+1/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.316 kcal/mol

Physical Properties
Molecular Weight: 332.431 g/mol	logS: -5.39041	SlogP: 4.5184	Reactive groups: 0

Topological Properties
Globularity: 0.0313052	Sterimol/B1: 2.12715	Sterimol/B2: 2.53274	Sterimol/B3: 4.21809
Sterimol/B4: 10.2608	Sterimol/L: 17.5363

Surface and Volume Properties
Accessible surface: 630.474	Positive charged surface: 438.723	Negative charged surface: 191.751	Volume: 337.75
Hydrophobic surface: 497.493	Hydrophilic surface: 132.981

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.