MMsINC Database Search


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

MMsINC code: MMs00098719

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22N2O/c22-19(17-9-5-2-6-10-17)20-18-11-13-21(14-12-18)15-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8129 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -3.72479	SlogP: 1.9303	Reactive groups: 0

Topological Properties
Globularity: 0.0735495	Sterimol/B1: 2.37147	Sterimol/B2: 3.30864	Sterimol/B3: 4.85095
Sterimol/B4: 6.15561	Sterimol/L: 17.799

Surface and Volume Properties
Accessible surface: 581.032	Positive charged surface: 380.365	Negative charged surface: 200.667	Volume: 313.375
Hydrophobic surface: 523.042	Hydrophilic surface: 57.99

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:

MMs00098718
ASINEX-ZINC00247186