MMsINC Database Search


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

MMsINC code: MMs01866339

Type: Neutral
Formula: C₂₄H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(\N=C\2/c3c4N(CCCc4ccc3)C/2=O)cc1

InChI:

InChI=1/C24H20N2O2/c27-24-22(21-10-4-8-18-9-5-15-26(24)23(18)21)25-19-11-13-20(14-12-19)28-16-17-6-2-1-3-7-17/h1-4,6-8,10-14H,5,9,15-16H2/b25-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.146 kcal/mol

Physical Properties
Molecular Weight: 368.436 g/mol	logS: -6.05728	SlogP: 4.94557	Reactive groups: 0

Topological Properties
Globularity: 0.0323134	Sterimol/B1: 3.31249	Sterimol/B2: 3.60394	Sterimol/B3: 3.96843
Sterimol/B4: 5.90721	Sterimol/L: 19.6048

Surface and Volume Properties
Accessible surface: 639.479	Positive charged surface: 389.31	Negative charged surface: 250.17	Volume: 358.625
Hydrophobic surface: 566.635	Hydrophilic surface: 72.844

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.