MMsINC Database Search


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

MMsINC code: MMs00727769

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(NCc1ncccc1)c1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C18H21N3O2/c1-2-3-7-17(22)21-15-10-8-14(9-11-15)18(23)20-13-16-6-4-5-12-19-16/h4-6,8-12H,2-3,7,13H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.404 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.63535	SlogP: 3.4067	Reactive groups: 0

Topological Properties
Globularity: 0.028399	Sterimol/B1: 2.84322	Sterimol/B2: 3.1906	Sterimol/B3: 4.34407
Sterimol/B4: 7.92102	Sterimol/L: 18.7883

Surface and Volume Properties
Accessible surface: 622.466	Positive charged surface: 416.386	Negative charged surface: 206.081	Volume: 312.75
Hydrophobic surface: 498.529	Hydrophilic surface: 123.937

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.