MMsINC Database Search


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

MMsINC code: MMs00866876

Type: Neutral
Formula: C₂₄H₂₀N₂O

SMILES:

O=C(NCc1ccccc1)c1cc(nc2c1cc(cc2)C)-c1ccccc1

InChI:

InChI=1/C24H20N2O/c1-17-12-13-22-20(14-17)21(15-23(26-22)19-10-6-3-7-11-19)24(27)25-16-18-8-4-2-5-9-18/h2-15H,16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6969 kcal/mol

Physical Properties
Molecular Weight: 352.437 g/mol	logS: -6.75655	SlogP: 5.40662	Reactive groups: 0

Topological Properties
Globularity: 0.0436237	Sterimol/B1: 2.06589	Sterimol/B2: 3.64372	Sterimol/B3: 3.73301
Sterimol/B4: 12.487	Sterimol/L: 16.2489

Surface and Volume Properties
Accessible surface: 652.774	Positive charged surface: 357.403	Negative charged surface: 284.468	Volume: 357
Hydrophobic surface: 598.021	Hydrophilic surface: 54.753

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.