MMsINC Database Search


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

MMsINC code: MMs01617866

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O(CC(=O)NNC(=O)COc1ccc(cc1)C#N)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H23N3O4/c1-21(2,3)16-6-10-18(11-7-16)28-14-20(26)24-23-19(25)13-27-17-8-4-15(12-22)5-9-17/h4-11H,13-14H2,1-3H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.778 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -6.10755	SlogP: 2.46098	Reactive groups: 0

Topological Properties
Globularity: 0.0100736	Sterimol/B1: 2.37507	Sterimol/B2: 4.0265	Sterimol/B3: 4.43107
Sterimol/B4: 4.87416	Sterimol/L: 25.2049

Surface and Volume Properties
Accessible surface: 708.36	Positive charged surface: 415.642	Negative charged surface: 292.718	Volume: 371.5
Hydrophobic surface: 448.152	Hydrophilic surface: 260.208

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.