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MMsINC code: MMs02846097

Type: Ionized
Formula: C₁₄H₂₂N₃O+

SMILES:

O=C(NCC[NH+](C)C)C1NCc2c(C1)cccc2

InChI:

InChI=1/C14H21N3O/c1-17(2)8-7-15-14(18)13-9-11-5-3-4-6-12(11)10-16-13/h3-6,13,16H,7-10H2,1-2H3,(H,15,18)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2849 kcal/mol

Physical Properties
Molecular Weight: 248.35 g/mol	logS: -1.35532	SlogP: -0.77203	Reactive groups: 0

Topological Properties
Globularity: 0.0243848	Sterimol/B1: 2.89159	Sterimol/B2: 2.90651	Sterimol/B3: 2.92108
Sterimol/B4: 5.46724	Sterimol/L: 16.8486

Surface and Volume Properties
Accessible surface: 520.088	Positive charged surface: 407.134	Negative charged surface: 112.954	Volume: 265.125
Hydrophobic surface: 389.856	Hydrophilic surface: 130.232

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

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Parent related molecule:

MMs02846096
PUBCHEM-ZINC02005771