MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02486027

Type: Ionized
Formula: C₁₄H₂₃N₂O+

SMILES:

O\N=C(/C(CC[NH+](C)C)c1ccccc1)\CC

InChI:

InChI=1/C14H22N2O/c1-4-14(15-17)13(10-11-16(2)3)12-8-6-5-7-9-12/h5-9,13,17H,4,10-11H2,1-3H3/p+1/b15-14+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5532 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -1.72544	SlogP: 1.545	Reactive groups: 0

Topological Properties
Globularity: 0.194663	Sterimol/B1: 2.28866	Sterimol/B2: 2.64525	Sterimol/B3: 5.35627
Sterimol/B4: 7.82444	Sterimol/L: 13.3766

Surface and Volume Properties
Accessible surface: 507.518	Positive charged surface: 386.746	Negative charged surface: 120.772	Volume: 265.25
Hydrophobic surface: 379.465	Hydrophilic surface: 128.053

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02486026
NCID-ZINC05698951