MMsINC Database Search


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

MMsINC code: MMs00093672

Type: Ionized
Formula: C₁₅H₁₉N₂O+

SMILES:

O=C(C[NH+]1CCCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H18N2O/c18-15(11-17-8-4-1-5-9-17)13-10-16-14-7-3-2-6-12(13)14/h2-3,6-7,10,16H,1,4-5,8-9,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2708 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -2.60734	SlogP: 1.4194	Reactive groups: 0

Topological Properties
Globularity: 0.0534807	Sterimol/B1: 2.51886	Sterimol/B2: 2.9209	Sterimol/B3: 3.79141
Sterimol/B4: 6.13869	Sterimol/L: 15.3752

Surface and Volume Properties
Accessible surface: 481.386	Positive charged surface: 334.264	Negative charged surface: 142.315	Volume: 251.375
Hydrophobic surface: 398.657	Hydrophilic surface: 82.729

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:

MMs00093671
ASINEX-ZINC00217289