MMsINC Database Search


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MMsINC code: MMs03011851

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C(=O)Cn1c2c(nc1)cccc2)CC(=O)Nc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H23N3O3/c1-21(2,3)15-8-10-16(11-9-15)23-19(25)13-27-20(26)12-24-14-22-17-6-4-5-7-18(17)24/h4-11,14H,12-13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6471 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -6.12277	SlogP: 3.7821	Reactive groups: 1

Topological Properties
Globularity: 0.0374089	Sterimol/B1: 2.86732	Sterimol/B2: 3.24151	Sterimol/B3: 4.01791
Sterimol/B4: 6.04247	Sterimol/L: 21.2454

Surface and Volume Properties
Accessible surface: 665.278	Positive charged surface: 430.934	Negative charged surface: 234.344	Volume: 358.5
Hydrophobic surface: 508.166	Hydrophilic surface: 157.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.