MMsINC Database Search


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

MMsINC code: MMs00142764

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

OC1=C(C(=O)C)C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1cccnc1

InChI:

InChI=1/C21H19N3O3/c1-13(25)18-19(15-5-4-9-22-11-15)24(21(27)20(18)26)10-8-14-12-23-17-7-3-2-6-16(14)17/h2-7,9,11-12,19,23,26H,8,10H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3339 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -2.96319	SlogP: 3.18547	Reactive groups: 1

Topological Properties
Globularity: 0.0645944	Sterimol/B1: 2.53033	Sterimol/B2: 4.69376	Sterimol/B3: 5.40009
Sterimol/B4: 5.72214	Sterimol/L: 16.5919

Surface and Volume Properties
Accessible surface: 578.348	Positive charged surface: 348.801	Negative charged surface: 225.112	Volume: 341.125
Hydrophobic surface: 404.528	Hydrophilic surface: 173.82

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00142767
ASINEX-ZINC00626471