MMsINC Database Search


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

MMsINC code: MMs00402040

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

O(C(=O)c1ccc(NC(=O)CCN2CCN(CC2)C)cc1)C

InChI:

InChI=1/C16H23N3O3/c1-18-9-11-19(12-10-18)8-7-15(20)17-14-5-3-13(4-6-14)16(21)22-2/h3-6H,7-12H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7197 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -1.79524	SlogP: 1.0492	Reactive groups: 0

Topological Properties
Globularity: 0.0281515	Sterimol/B1: 2.96155	Sterimol/B2: 3.84105	Sterimol/B3: 4.06252
Sterimol/B4: 4.58607	Sterimol/L: 20.1238

Surface and Volume Properties
Accessible surface: 586.623	Positive charged surface: 475.368	Negative charged surface: 111.256	Volume: 304.625
Hydrophobic surface: 500.281	Hydrophilic surface: 86.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs00402041
ASINEX-ZINC04907158