MMsINC Database Search


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

MMsINC code: MMs03429369

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C1NC(CC)=C(C)C(C(=O)c2cc(ccc2)C)=C1N(C)C

InChI:

InChI=1/C18H22N2O2/c1-6-14-12(3)15(16(20(4)5)18(22)19-14)17(21)13-9-7-8-11(2)10-13/h7-10H,6H2,1-5H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.444 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.76142	SlogP: 2.80722	Reactive groups: 1

Topological Properties
Globularity: 0.137638	Sterimol/B1: 2.44711	Sterimol/B2: 2.88075	Sterimol/B3: 5.01891
Sterimol/B4: 8.73552	Sterimol/L: 13.9061

Surface and Volume Properties
Accessible surface: 544.1	Positive charged surface: 370.891	Negative charged surface: 173.209	Volume: 304
Hydrophobic surface: 442.668	Hydrophilic surface: 101.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.