MMsINC Database Search


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

MMsINC code: MMs00106277

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NC(Cc1ccccc1)C)c1ccc(N)cc1

InChI:

InChI=1/C16H18N2O/c1-12(11-13-5-3-2-4-6-13)18-16(19)14-7-9-15(17)10-8-14/h2-10,12H,11,17H2,1H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8864 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.40847	SlogP: 2.62977	Reactive groups: 0

Topological Properties
Globularity: 0.124277	Sterimol/B1: 2.00559	Sterimol/B2: 3.02831	Sterimol/B3: 4.19067
Sterimol/B4: 8.75218	Sterimol/L: 13.7009

Surface and Volume Properties
Accessible surface: 507.182	Positive charged surface: 306.251	Negative charged surface: 200.93	Volume: 263.25
Hydrophobic surface: 394.798	Hydrophilic surface: 112.384

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