MMsINC Database Search


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MMsINC code: MMs02899059

Type: Ionized
Formula: C₁₄H₂₁N₄+

SMILES:

[NH+](CCCCNc1ncnc2c1cccc2)(C)C

InChI:

InChI=1/C14H20N4/c1-18(2)10-6-5-9-15-14-12-7-3-4-8-13(12)16-11-17-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6827 kcal/mol

Physical Properties
Molecular Weight: 245.35 g/mol	logS: -2.51918	SlogP: 0.9664	Reactive groups: 0

Topological Properties
Globularity: 0.0249723	Sterimol/B1: 2.28846	Sterimol/B2: 4.18447	Sterimol/B3: 4.39775
Sterimol/B4: 5.31136	Sterimol/L: 17.2553

Surface and Volume Properties
Accessible surface: 521.752	Positive charged surface: 416.071	Negative charged surface: 99.9864	Volume: 265.375
Hydrophobic surface: 382.734	Hydrophilic surface: 139.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02899058
PUBCHEM-ZINC02548129