MMsINC Database Search


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

MMsINC code: MMs00121231

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

Oc1ccccc1-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H16N2O/c24-18-14-8-7-13-17(18)21-22-19(15-9-3-1-4-10-15)20(23-21)16-11-5-2-6-12-16/h1-14,24H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8619 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -7.10317	SlogP: 5.1163	Reactive groups: 0

Topological Properties
Globularity: 0.0371062	Sterimol/B1: 2.82011	Sterimol/B2: 2.84504	Sterimol/B3: 3.35063
Sterimol/B4: 9.25173	Sterimol/L: 14.8591

Surface and Volume Properties
Accessible surface: 563.266	Positive charged surface: 319.877	Negative charged surface: 243.389	Volume: 311.875
Hydrophobic surface: 508.188	Hydrophilic surface: 55.078

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.