MMsINC Database Search


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MMsINC code: MMs01258017

Type: Ionized
Formula: C₁₄H₂₃N₃O+2

SMILES:

O=C(N1CC[NH+](CC1)C)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C14H21N3O/c1-16-7-9-17(10-8-16)14(18)13(15)11-12-5-3-2-4-6-12/h2-6,13H,7-11,15H2,1H3/p+2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8983 kcal/mol

Physical Properties
Molecular Weight: 249.358 g/mol	logS: -1.1758	SlogP: -1.80353	Reactive groups: 0

Topological Properties
Globularity: 0.0816457	Sterimol/B1: 2.58	Sterimol/B2: 2.80537	Sterimol/B3: 4.16792
Sterimol/B4: 6.15265	Sterimol/L: 15.2176

Surface and Volume Properties
Accessible surface: 503.045	Positive charged surface: 394.119	Negative charged surface: 108.926	Volume: 269.75
Hydrophobic surface: 374.324	Hydrophilic surface: 128.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs01258016
ENAMINE-ZINC02624942