MMsINC Database Search


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MMsINC code: MMs03389226

Type: Neutral
Formula: C₂₁H₂₂N₅+

SMILES:

[n+]12[nH]c(C)c(c1nc(C)c(CC)c2Nc1ccncc1)-c1ccccc1

InChI:

InChI=1/C21H21N5/c1-4-18-14(2)23-21-19(16-8-6-5-7-9-16)15(3)25-26(21)20(18)24-17-10-12-22-13-11-17/h5-13H,4H2,1-3H3,(H,22,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.151 kcal/mol

Physical Properties
Molecular Weight: 344.442 g/mol	logS: -5.50545	SlogP: 4.13321	Reactive groups: 0

Topological Properties
Globularity: 0.118696	Sterimol/B1: 2.53686	Sterimol/B2: 2.59031	Sterimol/B3: 5.50964
Sterimol/B4: 8.30491	Sterimol/L: 15.6103

Surface and Volume Properties
Accessible surface: 617.351	Positive charged surface: 420.679	Negative charged surface: 196.672	Volume: 349
Hydrophobic surface: 533.224	Hydrophilic surface: 84.127

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.