MMsINC Database Search


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

MMsINC code: MMs00059417

Type: Neutral
Formula: C₂₂H₂₄N₂O₂

SMILES:

O(C)c1ccc(cc1)C1Nc2c(NC3=C1C(=O)CC(C3)(C)C)cccc2

InChI:

InChI=1/C22H24N2O2/c1-22(2)12-18-20(19(25)13-22)21(14-8-10-15(26-3)11-9-14)24-17-7-5-4-6-16(17)23-18/h4-11,21,23-24H,12-13H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.791 kcal/mol

Physical Properties
Molecular Weight: 348.446 g/mol	logS: -5.00212	SlogP: 5.0126	Reactive groups: 1

Topological Properties
Globularity: 0.201342	Sterimol/B1: 2.50632	Sterimol/B2: 4.05345	Sterimol/B3: 5.78204
Sterimol/B4: 6.78046	Sterimol/L: 14.3573

Surface and Volume Properties
Accessible surface: 584.132	Positive charged surface: 417.117	Negative charged surface: 167.016	Volume: 345
Hydrophobic surface: 476.816	Hydrophilic surface: 107.316

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.