MMsINC Database Search


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

MMsINC code: MMs00615173

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1nc(cc(c1)C)C)C(CC)c1ccccc1

InChI:

InChI=1/C17H20N2O/c1-4-15(14-8-6-5-7-9-14)17(20)19-16-11-12(2)10-13(3)18-16/h5-11,15H,4H2,1-3H3,(H,18,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9138 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -3.97376	SlogP: 3.83074	Reactive groups: 0

Topological Properties
Globularity: 0.0634027	Sterimol/B1: 2.19913	Sterimol/B2: 2.6734	Sterimol/B3: 4.30414
Sterimol/B4: 7.65335	Sterimol/L: 14.9559

Surface and Volume Properties
Accessible surface: 537.848	Positive charged surface: 346.253	Negative charged surface: 191.594	Volume: 286.5
Hydrophobic surface: 476.061	Hydrophilic surface: 61.787

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.