MMsINC Database Search


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MMsINC code: MMs02848800

Type: Ionized
Formula: C₁₅H₂₄N₃O+

SMILES:

O=C(NCC[NH2+]C(C)C)C1NCc2c(C1)cccc2

InChI:

InChI=1/C15H23N3O/c1-11(2)16-7-8-17-15(19)14-9-12-5-3-4-6-13(12)10-18-14/h3-6,11,14,16,18H,7-10H2,1-2H3,(H,17,19)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4122 kcal/mol

Physical Properties
Molecular Weight: 262.377 g/mol	logS: -1.87879	SlogP: 0.05527	Reactive groups: 0

Topological Properties
Globularity: 0.0396207	Sterimol/B1: 2.15794	Sterimol/B2: 3.39545	Sterimol/B3: 4.84058
Sterimol/B4: 4.87112	Sterimol/L: 18.0691

Surface and Volume Properties
Accessible surface: 549.789	Positive charged surface: 407.372	Negative charged surface: 142.417	Volume: 284.25
Hydrophobic surface: 419.277	Hydrophilic surface: 130.512

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

search links for this molecule:

Parent related molecule:

MMs02848799
PUBCHEM-ZINC02010629