MMsINC Database Search


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

MMsINC code: MMs00495142

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(C)c1ccc(cc1Nc1nc2c(cccc2)c(c1)C)C

InChI:

InChI=1/C18H18N2O/c1-12-8-9-17(21-3)16(10-12)20-18-11-13(2)14-6-4-5-7-15(14)19-18/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)=97.2174 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.90322	SlogP: 4.60384	Reactive groups: 0

Topological Properties
Globularity: 0.0383132	Sterimol/B1: 1.99469	Sterimol/B2: 2.26806	Sterimol/B3: 3.88624
Sterimol/B4: 8.3404	Sterimol/L: 14.0712

Surface and Volume Properties
Accessible surface: 529.112	Positive charged surface: 341.295	Negative charged surface: 182.531	Volume: 283.875
Hydrophobic surface: 490.191	Hydrophilic surface: 38.921

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.