MMsINC Database Search


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MMsINC code: MMs00269222

Type: Ionized
Formula: C₁₄H₂₁N₄+

SMILES:

[NH+]1(CCN(CC1)Cc1nc2c(n1C)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4802 kcal/mol

Physical Properties
Molecular Weight: 245.35 g/mol	logS: -1.4242	SlogP: 0.5292	Reactive groups: 0

Topological Properties
Globularity: 0.108863	Sterimol/B1: 2.18067	Sterimol/B2: 2.93997	Sterimol/B3: 4.5872
Sterimol/B4: 6.09426	Sterimol/L: 15.0002

Surface and Volume Properties
Accessible surface: 490.963	Positive charged surface: 398.372	Negative charged surface: 92.5908	Volume: 257.625
Hydrophobic surface: 418.3	Hydrophilic surface: 72.663

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00269220
ASINEX-ZINC02331323