MMsINC Database Search


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

MMsINC code: MMs00791303

Type: Neutral
Formula: C₂₂H₂₅N₃O₅

SMILES:

O(C)c1cc(ccc1OC)CC1(CCc2ccncc2)C(=O)N(C)C(=O)N(C)C1=O

InChI:

InChI=1/C22H25N3O5/c1-24-19(26)22(20(27)25(2)21(24)28,10-7-15-8-11-23-12-9-15)14-16-5-6-17(29-3)18(13-16)30-4/h5-6,8-9,11-13H,7,10,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4225 kcal/mol

Physical Properties
Molecular Weight: 411.458 g/mol	logS: -2.96343	SlogP: 2.31084	Reactive groups: 0

Topological Properties
Globularity: 0.150038	Sterimol/B1: 2.24349	Sterimol/B2: 2.88904	Sterimol/B3: 6.02458
Sterimol/B4: 8.24292	Sterimol/L: 17.6838

Surface and Volume Properties
Accessible surface: 642.003	Positive charged surface: 493.788	Negative charged surface: 148.215	Volume: 386.5
Hydrophobic surface: 553.882	Hydrophilic surface: 88.121

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.