MMsINC Database Search


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

MMsINC code: MMs02352611

Type: Ionized
Formula: C₁₅H₁₉N₂O+

SMILES:

OC(C1[NH2+]CCCC1)c1cc2ncccc2cc1

InChI:

InChI=1/C15H18N2O/c18-15(13-5-1-2-8-16-13)12-7-6-11-4-3-9-17-14(11)10-12/h3-4,6-7,9-10,13,15-16,18H,1-2,5,8H2/p+1/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2778 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -2.24114	SlogP: 1.4796	Reactive groups: 0

Topological Properties
Globularity: 0.1177	Sterimol/B1: 3.04888	Sterimol/B2: 3.63593	Sterimol/B3: 4.59761
Sterimol/B4: 4.93565	Sterimol/L: 14.4287

Surface and Volume Properties
Accessible surface: 475.689	Positive charged surface: 357.409	Negative charged surface: 112.638	Volume: 251.375
Hydrophobic surface: 395.226	Hydrophilic surface: 80.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02352610
NCID-ZINC01729518