MMsINC Database Search


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

MMsINC code: MMs02219197

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

Oc1ccccc1\C=N\C(CC\N=C\c1ccccc1O)C

InChI:

InChI=1/C18H20N2O2/c1-14(20-13-16-7-3-5-9-18(16)22)10-11-19-12-15-6-2-4-8-17(15)21/h2-9,12-14,21-22H,10-11H2,1H3/b19-12+,20-13+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4073 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.18606	SlogP: 3.4144	Reactive groups: 0

Topological Properties
Globularity: 0.0719659	Sterimol/B1: 2.36565	Sterimol/B2: 2.80113	Sterimol/B3: 4.73885
Sterimol/B4: 8.60286	Sterimol/L: 16.4196

Surface and Volume Properties
Accessible surface: 589.604	Positive charged surface: 387.787	Negative charged surface: 201.817	Volume: 305.625
Hydrophobic surface: 476.203	Hydrophilic surface: 113.401

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.