MMsINC Database Search


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MMsINC code: MMs00081863

Type: Tautomer
Formula: C₁₄H₂₁N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H19N3/c1-16-6-8-17(9-7-16)11-12-10-15-14-5-3-2-4-13(12)14/h2-5,10,15H,6-9,11H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6416 kcal/mol

Physical Properties
Molecular Weight: 231.343 g/mol	logS: -1.54418	SlogP: -0.6525	Reactive groups: 0

Topological Properties
Globularity: 0.116977	Sterimol/B1: 2.4242	Sterimol/B2: 3.12468	Sterimol/B3: 4.42946
Sterimol/B4: 5.58837	Sterimol/L: 14.212

Surface and Volume Properties
Accessible surface: 475.356	Positive charged surface: 374.171	Negative charged surface: 98.1188	Volume: 252.625
Hydrophobic surface: 364.049	Hydrophilic surface: 111.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00081862
ASINEX-ZINC00142639