MMsINC Database Search


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

MMsINC code: MMs01731715

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O1C(OCC1C[NH+]1CCCCC1)c1cccnc1

InChI:

InChI=1/C14H20N2O2/c1-2-7-16(8-3-1)10-13-11-17-14(18-13)12-5-4-6-15-9-12/h4-6,9,13-14H,1-3,7-8,10-11H2/p+1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4596 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -1.0428	SlogP: 0.6599	Reactive groups: 0

Topological Properties
Globularity: 0.101871	Sterimol/B1: 3.28035	Sterimol/B2: 3.61319	Sterimol/B3: 3.75043
Sterimol/B4: 5.75112	Sterimol/L: 14.3935

Surface and Volume Properties
Accessible surface: 489.536	Positive charged surface: 401.183	Negative charged surface: 88.3531	Volume: 257.375
Hydrophobic surface: 440.42	Hydrophilic surface: 49.116

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01731714
IBS-ZINC00187172