MMsINC Database Search


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

MMsINC code: MMs00657259

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(Nc1nc(ccc1)C)c1ccccc1CCc1ccccc1

InChI:

InChI=1/C21H20N2O/c1-16-8-7-13-20(22-16)23-21(24)19-12-6-5-11-18(19)15-14-17-9-3-2-4-10-17/h2-13H,14-15H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5314 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -5.21268	SlogP: 4.42746	Reactive groups: 0

Topological Properties
Globularity: 0.0322629	Sterimol/B1: 2.20776	Sterimol/B2: 3.29449	Sterimol/B3: 3.35682
Sterimol/B4: 10.403	Sterimol/L: 14.7682

Surface and Volume Properties
Accessible surface: 563.051	Positive charged surface: 327.131	Negative charged surface: 235.92	Volume: 324.625
Hydrophobic surface: 534.228	Hydrophilic surface: 28.823

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.