MMsINC Database Search


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

MMsINC code: MMs00954424

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(CC)c1ccc(NC(=O)C=2c3c(n(c4c3cccc4)C)C(=O)N(C=2)C)cc1

InChI:

InChI=1/C22H21N3O3/c1-4-28-15-11-9-14(10-12-15)23-21(26)17-13-24(2)22(27)20-19(17)16-7-5-6-8-18(16)25(20)3/h5-13H,4H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.845 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.54043	SlogP: 4.0014	Reactive groups: 0

Topological Properties
Globularity: 0.00851866	Sterimol/B1: 2.43716	Sterimol/B2: 2.5867	Sterimol/B3: 5.77931
Sterimol/B4: 7.13155	Sterimol/L: 18.1849

Surface and Volume Properties
Accessible surface: 639.952	Positive charged surface: 421.266	Negative charged surface: 213.531	Volume: 361.5
Hydrophobic surface: 544.316	Hydrophilic surface: 95.636

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.