MMsINC Database Search


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MMsINC code: MMs03350657

Type: Neutral
Formula: C₂₀H₂₂N₅+

SMILES:

[n+]12[nH]c(C)c(c1nc(cc2-n1ccnc1C)C(C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.547 kcal/mol

Physical Properties
Molecular Weight: 332.431 g/mol	logS: -5.1855	SlogP: 3.74134	Reactive groups: 0

Topological Properties
Globularity: 0.114587	Sterimol/B1: 2.75116	Sterimol/B2: 3.56766	Sterimol/B3: 3.84544
Sterimol/B4: 9.21834	Sterimol/L: 14.4933

Surface and Volume Properties
Accessible surface: 609.576	Positive charged surface: 405.462	Negative charged surface: 204.114	Volume: 338.5
Hydrophobic surface: 505.565	Hydrophilic surface: 104.011

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.