MMsINC Database Search


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MMsINC code: MMs00101021

Type: Tautomer
Formula: C₁₅H₂₇N₃+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1n(ccc1)C)C1CCCC1

InChI:

InChI=1/C15H25N3/c1-16-8-4-7-15(16)13-17-9-11-18(12-10-17)14-5-2-3-6-14/h4,7-8,14H,2-3,5-6,9-13H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5146 kcal/mol

Physical Properties
Molecular Weight: 249.402 g/mol	logS: -0.70035	SlogP: -0.1233	Reactive groups: 0

Topological Properties
Globularity: 0.130372	Sterimol/B1: 2.58875	Sterimol/B2: 2.92479	Sterimol/B3: 5.07987
Sterimol/B4: 5.82957	Sterimol/L: 14.0858

Surface and Volume Properties
Accessible surface: 505.174	Positive charged surface: 412.314	Negative charged surface: 92.8595	Volume: 281.875
Hydrophobic surface: 445.476	Hydrophilic surface: 59.698

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00101020
ASINEX-ZINC00257560