MMsINC Database Search


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

MMsINC code: MMs02339094

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

O=C(Nc1ccccc1)N1C(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18N2O/c24-21(22-18-14-8-3-9-15-18)23-19(16-10-4-1-5-11-16)20(23)17-12-6-2-7-13-17/h1-15,19-20H,(H,22,24)/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.408 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -5.00684	SlogP: 5.2077	Reactive groups: 1

Topological Properties
Globularity: 0.0861559	Sterimol/B1: 2.39021	Sterimol/B2: 3.66001	Sterimol/B3: 3.90421
Sterimol/B4: 11.2438	Sterimol/L: 15.5404

Surface and Volume Properties
Accessible surface: 593.88	Positive charged surface: 323.689	Negative charged surface: 270.191	Volume: 321.625
Hydrophobic surface: 562.278	Hydrophilic surface: 31.602

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

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.