MMsINC Database Search


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

MMsINC code: MMs00292111

Type: Ionized
Formula: C₁₇H₁₉N₂O₃+

SMILES:

O=C1N(CCC[NH2+]CCO)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C17H18N2O3/c20-11-9-18-8-3-10-19-16(21)13-6-1-4-12-5-2-7-14(15(12)13)17(19)22/h1-2,4-7,18,20H,3,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1566 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -3.55439	SlogP: 0.3816	Reactive groups: 0

Topological Properties
Globularity: 0.0587498	Sterimol/B1: 2.53561	Sterimol/B2: 2.94829	Sterimol/B3: 4.36538
Sterimol/B4: 7.29219	Sterimol/L: 16.6587

Surface and Volume Properties
Accessible surface: 548.435	Positive charged surface: 370.259	Negative charged surface: 167.105	Volume: 289.25
Hydrophobic surface: 408.613	Hydrophilic surface: 139.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00292110
ASINEX-ZINC03892600