MMsINC Database Search


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MMsINC code: MMs02261171

Type: Neutral
Formula: C₁₇H₂₅N₅+2

SMILES:

[nH+]1c2c(cccc2)c(NCCC[NH+](C)C)c2c1n(nc2C)C

InChI:

InChI=1/C17H23N5/c1-12-15-16(18-10-7-11-21(2)3)13-8-5-6-9-14(13)19-17(15)22(4)20-12/h5-6,8-9H,7,10-11H2,1-4H3,(H,18,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0376 kcal/mol

Physical Properties
Molecular Weight: 299.422 g/mol	logS: -3.54794	SlogP: 1.15472	Reactive groups: 0

Topological Properties
Globularity: 0.0429135	Sterimol/B1: 2.23089	Sterimol/B2: 3.00055	Sterimol/B3: 4.08873
Sterimol/B4: 8.93364	Sterimol/L: 15.4053

Surface and Volume Properties
Accessible surface: 571.331	Positive charged surface: 459.998	Negative charged surface: 102.772	Volume: 317.25
Hydrophobic surface: 460.969	Hydrophilic surface: 110.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
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

MMs02261173
NCID-ZINC01610358