MMsINC Database Search


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

MMsINC code: MMs02582433

Type: Neutral
Formula: C₂₄H₂₈N₂O₂

SMILES:

O(Cc1ccccc1)c1cc2c(NC(C)=C(CN3CCC(CC3)C)C2=O)cc1

InChI:

InChI=1/C24H28N2O2/c1-17-10-12-26(13-11-17)15-22-18(2)25-23-9-8-20(14-21(23)24(22)27)28-16-19-6-4-3-5-7-19/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.653 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -5.20895	SlogP: 5.1461	Reactive groups: 1

Topological Properties
Globularity: 0.0588361	Sterimol/B1: 2.30362	Sterimol/B2: 3.58907	Sterimol/B3: 4.28979
Sterimol/B4: 7.96005	Sterimol/L: 19.8112

Surface and Volume Properties
Accessible surface: 677.352	Positive charged surface: 455.775	Negative charged surface: 221.577	Volume: 381.125
Hydrophobic surface: 592.261	Hydrophilic surface: 85.091

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02582434
OTAVA-ZINC03970575