MMsINC Database Search


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MMsINC code: MMs02254484

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

O=C(CC[NH2+]C(C)(C)C)c1ccccc1

InChI:

InChI=1/C13H19NO/c1-13(2,3)14-10-9-12(15)11-7-5-4-6-8-11/h4-8,14H,9-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7369 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -2.29589	SlogP: 1.6213	Reactive groups: 0

Topological Properties
Globularity: 0.054037	Sterimol/B1: 2.38626	Sterimol/B2: 3.05537	Sterimol/B3: 4.73845
Sterimol/B4: 4.91986	Sterimol/L: 15.0642

Surface and Volume Properties
Accessible surface: 461.909	Positive charged surface: 307.582	Negative charged surface: 154.327	Volume: 234.75
Hydrophobic surface: 365.786	Hydrophilic surface: 96.123

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02254483
NCID-ZINC01601578