MMsINC Database Search


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MMsINC code: MMs01437036

Type: Neutral
Formula: C₂₁H₂₃N₃O₅

SMILES:

O=C1N(N=C(c2c1cccc2)C(O)=O)CC(=O)c1cc(n(CCCOC)c1C)C

InChI:

InChI=1/C21H23N3O5/c1-13-11-17(14(2)23(13)9-6-10-29-3)18(25)12-24-20(26)16-8-5-4-7-15(16)19(22-24)21(27)28/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.847 kcal/mol

Physical Properties
Molecular Weight: 397.431 g/mol	logS: -3.48897	SlogP: 2.53524	Reactive groups: 0

Topological Properties
Globularity: 0.0694254	Sterimol/B1: 2.31232	Sterimol/B2: 2.39038	Sterimol/B3: 5.90629
Sterimol/B4: 7.51834	Sterimol/L: 20.1631

Surface and Volume Properties
Accessible surface: 684.613	Positive charged surface: 453.224	Negative charged surface: 231.39	Volume: 376.75
Hydrophobic surface: 503.669	Hydrophilic surface: 180.944

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs01437037
ENAMINE-ZINC03430176