MMsINC Database Search


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

MMsINC code: MMs02652046

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NC(C)c1ccc(cc1)CC)c1ncccc1

InChI:

InChI=1/C16H18N2O/c1-3-13-7-9-14(10-8-13)12(2)18-16(19)15-6-4-5-11-17-15/h4-12H,3H2,1-2H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1759 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.51004	SlogP: 3.23047	Reactive groups: 0

Topological Properties
Globularity: 0.0533717	Sterimol/B1: 3.28213	Sterimol/B2: 3.67886	Sterimol/B3: 3.8133
Sterimol/B4: 5.35429	Sterimol/L: 16.7011

Surface and Volume Properties
Accessible surface: 518.914	Positive charged surface: 330.746	Negative charged surface: 188.168	Volume: 265
Hydrophobic surface: 426.792	Hydrophilic surface: 92.122

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.