MMsINC Database Search


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

MMsINC code: MMs02662897

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(Nc1c2ncccc2ccc1)C1CCCCC1

InChI:

InChI=1/C16H18N2O/c19-16(13-6-2-1-3-7-13)18-14-10-4-8-12-9-5-11-17-15(12)14/h4-5,8-11,13H,1-3,6-7H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6419 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -4.03003	SlogP: 3.7536	Reactive groups: 0

Topological Properties
Globularity: 0.0515241	Sterimol/B1: 2.54787	Sterimol/B2: 2.99348	Sterimol/B3: 3.85574
Sterimol/B4: 7.30566	Sterimol/L: 15.0055

Surface and Volume Properties
Accessible surface: 490.839	Positive charged surface: 342.27	Negative charged surface: 143.073	Volume: 258.5
Hydrophobic surface: 446.606	Hydrophilic surface: 44.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.