MMsINC Database Search


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MMsINC code: MMs01018132

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(CC)c1ccc(cc1)CNC(=O)CCC(=O)n1nc(c2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5053 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.34421	SlogP: 3.74662	Reactive groups: 0

Topological Properties
Globularity: 0.0208602	Sterimol/B1: 3.0742	Sterimol/B2: 3.97926	Sterimol/B3: 4.35042
Sterimol/B4: 6.27203	Sterimol/L: 22.324

Surface and Volume Properties
Accessible surface: 690.619	Positive charged surface: 438.001	Negative charged surface: 247.292	Volume: 360.625
Hydrophobic surface: 571.485	Hydrophilic surface: 119.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.