MMsINC Database Search


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

MMsINC code: MMs00466603

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(C)c1ccc(N2C(=O)C3(N(CCc4c3[nH]c3c4cc(OC)cc3)C2=O)C)cc1

InChI:

InChI=1/C22H21N3O4/c1-22-19-16(17-12-15(29-3)8-9-18(17)23-19)10-11-24(22)21(27)25(20(22)26)13-4-6-14(28-2)7-5-13/h4-9,12,23H,10-11H2,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.382 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -4.57492	SlogP: 3.73667	Reactive groups: 0

Topological Properties
Globularity: 0.0889681	Sterimol/B1: 2.23971	Sterimol/B2: 3.37064	Sterimol/B3: 6.31863
Sterimol/B4: 6.57547	Sterimol/L: 19.6592

Surface and Volume Properties
Accessible surface: 633.008	Positive charged surface: 431.188	Negative charged surface: 196.097	Volume: 359.375
Hydrophobic surface: 528.104	Hydrophilic surface: 104.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.