MMsINC Database Search


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MMsINC code: MMs00308761

Type: Ionized
Formula: C₁₆H₂₅N₃O+2

SMILES:

O=C1Nc2c(C=C1C[NH2+]CCC[NH+](C)C)cccc2C

InChI:

InChI=1/C16H23N3O/c1-12-6-4-7-13-10-14(16(20)18-15(12)13)11-17-8-5-9-19(2)3/h4,6-7,10,17H,5,8-9,11H2,1-3H3,(H,18,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7795 kcal/mol

Physical Properties
Molecular Weight: 275.396 g/mol	logS: -2.20307	SlogP: -0.57148	Reactive groups: 0

Topological Properties
Globularity: 0.0228652	Sterimol/B1: 2.03306	Sterimol/B2: 2.87422	Sterimol/B3: 3.23119
Sterimol/B4: 6.82417	Sterimol/L: 18.2118

Surface and Volume Properties
Accessible surface: 560.584	Positive charged surface: 441.693	Negative charged surface: 118.891	Volume: 296.625
Hydrophobic surface: 429.688	Hydrophilic surface: 130.896

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

MMs00308760
ASINEX-ZINC04132829