MMsINC Database Search


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MMsINC code: MMs02329249

Type: Ionized
Formula: C₁₆H₂₇N₃O+2

SMILES:

O=C(N)C([NH2+]C1CC[NH+](CC1)Cc1ccccc1)CC

InChI:

InChI=1/C16H25N3O/c1-2-15(16(17)20)18-14-8-10-19(11-9-14)12-13-6-4-3-5-7-13/h3-7,14-15,18H,2,8-12H2,1H3,(H2,17,20)/p+2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6068 kcal/mol

Physical Properties
Molecular Weight: 277.412 g/mol	logS: -2.33441	SlogP: -0.6724	Reactive groups: 0

Topological Properties
Globularity: 0.101025	Sterimol/B1: 2.31905	Sterimol/B2: 2.80611	Sterimol/B3: 4.54027
Sterimol/B4: 7.04858	Sterimol/L: 15.5323

Surface and Volume Properties
Accessible surface: 553.435	Positive charged surface: 404.543	Negative charged surface: 148.892	Volume: 300.875
Hydrophobic surface: 404.932	Hydrophilic surface: 148.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02329248
NCID-ZINC01699047