MMsINC Database Search


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

MMsINC code: MMs00116310

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(C)c1ccc(Nc2nc3cc(ccc3cc2C)C)cc1

InChI:

InChI=1/C18H18N2O/c1-12-4-5-14-11-13(2)18(20-17(14)10-12)19-15-6-8-16(21-3)9-7-15/h4-11H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2835 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.58977	SlogP: 4.60384	Reactive groups: 0

Topological Properties
Globularity: 0.0339824	Sterimol/B1: 1.97311	Sterimol/B2: 2.59909	Sterimol/B3: 3.31939
Sterimol/B4: 9.66377	Sterimol/L: 14.3728

Surface and Volume Properties
Accessible surface: 533.123	Positive charged surface: 345.532	Negative charged surface: 182.477	Volume: 286
Hydrophobic surface: 496.028	Hydrophilic surface: 37.095

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