MMsINC Database Search


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

MMsINC code: MMs00106279

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(NC(Cc1ccccc1)C)c1cc(C)c(N)c(c1)C

InChI:

InChI=1/C18H22N2O/c1-12-9-16(10-13(2)17(12)19)18(21)20-14(3)11-15-7-5-4-6-8-15/h4-10,14H,11,19H2,1-3H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4897 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -3.72941	SlogP: 3.24661	Reactive groups: 0

Topological Properties
Globularity: 0.169826	Sterimol/B1: 2.4536	Sterimol/B2: 4.21402	Sterimol/B3: 6.18987
Sterimol/B4: 6.23542	Sterimol/L: 13.6073

Surface and Volume Properties
Accessible surface: 553.328	Positive charged surface: 342.525	Negative charged surface: 210.803	Volume: 300.625
Hydrophobic surface: 461.474	Hydrophilic surface: 91.854

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.