MMsINC Database Search


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

MMsINC code: MMs01464171

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(NC1CCCc2c1cccc2)c1cccnc1

InChI:

InChI=1/C16H16N2O/c19-16(13-7-4-10-17-11-13)18-15-9-3-6-12-5-1-2-8-14(12)15/h1-2,4-5,7-8,10-11,15H,3,6,9H2,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0858 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -2.94163	SlogP: 2.98447	Reactive groups: 0

Topological Properties
Globularity: 0.0807001	Sterimol/B1: 2.4178	Sterimol/B2: 2.95978	Sterimol/B3: 3.98948
Sterimol/B4: 7.28411	Sterimol/L: 14.0269

Surface and Volume Properties
Accessible surface: 479.645	Positive charged surface: 313.856	Negative charged surface: 165.79	Volume: 253.375
Hydrophobic surface: 433.587	Hydrophilic surface: 46.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.