MMsINC Database Search


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

MMsINC code: MMs02294055

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(N1CCCc2c1cccc2)c1ncccc1

InChI:

InChI=1/C15H14N2O/c18-15(13-8-3-4-10-16-13)17-11-5-7-12-6-1-2-9-14(12)17/h1-4,6,8-10H,5,7,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.762 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -2.5293	SlogP: 2.67457	Reactive groups: 0

Topological Properties
Globularity: 0.0320356	Sterimol/B1: 2.58582	Sterimol/B2: 3.32706	Sterimol/B3: 3.47342
Sterimol/B4: 5.97924	Sterimol/L: 14.016

Surface and Volume Properties
Accessible surface: 445.052	Positive charged surface: 290.404	Negative charged surface: 154.648	Volume: 235.125
Hydrophobic surface: 411.296	Hydrophilic surface: 33.756

Pharmacophoric Properties
Hydrogen bond donors: 0	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.