MMsINC Database Search


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

BACHEM-ZINC02517180

MMsINC code: MMs00483358

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O1c2c(ccc(NC(=O)C(NC(=O)CN)Cc3ccccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C21H21N3O4/c1-13-9-20(26)28-18-11-15(7-8-16(13)18)23-21(27)17(24-19(25)12-22)10-14-5-3-2-4-6-14/h2-9,11,17H,10,12,22H2,1H3,(H,23,27)(H,24,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.723 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.99679	SlogP: 1.63357	Reactive groups: 0

Topological Properties
Globularity: 0.0326288	Sterimol/B1: 2.50056	Sterimol/B2: 3.70701	Sterimol/B3: 4.04837
Sterimol/B4: 7.57623	Sterimol/L: 18.5107

Surface and Volume Properties
Accessible surface: 645.766	Positive charged surface: 390.287	Negative charged surface: 255.48	Volume: 355.625
Hydrophobic surface: 454.71	Hydrophilic surface: 191.056

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

MMs00483359
BACHEM-ZINC02517180