MMsINC Database Search


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

MMsINC code: MMs02817304

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(ccnc1)c3C)C

InChI:

InChI=1/C18H16N2O/c1-10-13-6-7-19-9-15(13)11(2)18-17(10)14-8-12(21-3)4-5-16(14)20-18/h4-9,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5048 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.82597	SlogP: 4.49474	Reactive groups: 0

Topological Properties
Globularity: 0.0104835	Sterimol/B1: 2.16034	Sterimol/B2: 2.51247	Sterimol/B3: 2.51883
Sterimol/B4: 7.55433	Sterimol/L: 15.1808

Surface and Volume Properties
Accessible surface: 494.098	Positive charged surface: 321.844	Negative charged surface: 149.664	Volume: 273.75
Hydrophobic surface: 453.132	Hydrophilic surface: 40.966

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.