MMsINC Database Search


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

MMsINC code: MMs02323611

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

ON(CCc1ncccc1)CCc1ncccc1

InChI:

InChI=1/C14H17N3O/c18-17(11-7-13-5-1-3-9-15-13)12-8-14-6-2-4-10-16-14/h1-6,9-10,18H,7-8,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4233 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -0.60917	SlogP: 1.95294	Reactive groups: 0

Topological Properties
Globularity: 0.0522617	Sterimol/B1: 2.69585	Sterimol/B2: 3.7333	Sterimol/B3: 4.67394
Sterimol/B4: 4.68197	Sterimol/L: 16.5264

Surface and Volume Properties
Accessible surface: 510.492	Positive charged surface: 357.158	Negative charged surface: 153.334	Volume: 249
Hydrophobic surface: 456.827	Hydrophilic surface: 53.665

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: no related molecules available.