MMsINC Database Search


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MMsINC code: MMs02891061

Type: Ionized
Formula: C₁₄H₁₈N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C14H17N3O/c1-16-6-8-17(9-7-16)14(18)13-10-11-4-2-3-5-12(11)15-13/h2-5,10,15H,6-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6669 kcal/mol

Physical Properties
Molecular Weight: 244.318 g/mol	logS: -1.89018	SlogP: 0.1384	Reactive groups: 0

Topological Properties
Globularity: 0.0894119	Sterimol/B1: 2.5235	Sterimol/B2: 2.68849	Sterimol/B3: 4.57521
Sterimol/B4: 5.52013	Sterimol/L: 15.1964

Surface and Volume Properties
Accessible surface: 487.015	Positive charged surface: 350.711	Negative charged surface: 130.077	Volume: 248.5
Hydrophobic surface: 387.018	Hydrophilic surface: 99.997

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

MMs02891060
PUBCHEM-ZINC02512149