MMsINC Database Search


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

MMsINC code: MMs03448220

Type: Neutral
Formula: C₂₀H₁₆N₂O

SMILES:

O(C)c1cc2[nH]c3c(c2cc1)ccnc3\C=C\c1ccccc1

InChI:

InChI=1/C20H16N2O/c1-23-15-8-9-16-17-11-12-21-18(20(17)22-19(16)13-15)10-7-14-5-3-2-4-6-14/h2-13,22H,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8067 kcal/mol

Physical Properties
Molecular Weight: 300.361 g/mol	logS: -4.7139	SlogP: 4.8951	Reactive groups: 0

Topological Properties
Globularity: 0.00196184	Sterimol/B1: 2.37418	Sterimol/B2: 2.37621	Sterimol/B3: 3.04296
Sterimol/B4: 7.79043	Sterimol/L: 18.3365

Surface and Volume Properties
Accessible surface: 569.957	Positive charged surface: 343.568	Negative charged surface: 215.032	Volume: 301.625
Hydrophobic surface: 530.269	Hydrophilic surface: 39.688

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.