MMsINC Database Search


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

MMsINC code: MMs03089333

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O=C1C(C(OCC)=O)C(N=C1Cc1cc(n(c1C)-c1ccc(cc1)C)C)=C

InChI:

InChI=1/C22H24N2O3/c1-6-27-22(26)20-15(4)23-19(21(20)25)12-17-11-14(3)24(16(17)5)18-9-7-13(2)8-10-18/h7-11,20H,4,6,12H2,1-3,5H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3114 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.64165	SlogP: 3.66173	Reactive groups: 1

Topological Properties
Globularity: 0.0962388	Sterimol/B1: 2.35437	Sterimol/B2: 4.04718	Sterimol/B3: 5.18886
Sterimol/B4: 6.89933	Sterimol/L: 19.4608

Surface and Volume Properties
Accessible surface: 669.647	Positive charged surface: 427.482	Negative charged surface: 242.165	Volume: 368.25
Hydrophobic surface: 535.683	Hydrophilic surface: 133.964

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03089335
PUBCHEM-ZINC04094974