MMsINC Database Search


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

MMsINC code: MMs02688234

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

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

InChI:

InChI=1/C16H18N2O/c1-12(2)13-6-8-14(9-7-13)16(19)18-11-15-5-3-4-10-17-15/h3-10,12H,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3265 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.69805	SlogP: 3.4014	Reactive groups: 0

Topological Properties
Globularity: 0.0630413	Sterimol/B1: 2.35044	Sterimol/B2: 2.8805	Sterimol/B3: 5.04031
Sterimol/B4: 5.86661	Sterimol/L: 15.4585

Surface and Volume Properties
Accessible surface: 525.324	Positive charged surface: 336.851	Negative charged surface: 188.473	Volume: 263.875
Hydrophobic surface: 424.335	Hydrophilic surface: 100.989

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.