MMsINC Database Search


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

MMsINC code: MMs00747548

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C(NCc1ncccc1)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C16H21N3O2/c20-15(18-11-9-13-6-2-1-3-7-13)16(21)19-12-14-8-4-5-10-17-14/h4-6,8,10H,1-3,7,9,11-12H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1804 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -2.56571	SlogP: 1.9709	Reactive groups: 0

Topological Properties
Globularity: 0.0471899	Sterimol/B1: 2.51796	Sterimol/B2: 2.72428	Sterimol/B3: 4.83214
Sterimol/B4: 5.19464	Sterimol/L: 19.0891

Surface and Volume Properties
Accessible surface: 583.932	Positive charged surface: 415.584	Negative charged surface: 168.348	Volume: 291.25
Hydrophobic surface: 448.056	Hydrophilic surface: 135.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.