MMsINC Database Search


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MMsINC code: MMs02741881

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C(NCc1cccnc1)c1ccc(NC(=O)CC2CCCCC2)cc1

InChI:

InChI=1/C21H25N3O2/c25-20(13-16-5-2-1-3-6-16)24-19-10-8-18(9-11-19)21(26)23-15-17-7-4-12-22-14-17/h4,7-12,14,16H,1-3,5-6,13,15H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8363 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.92605	SlogP: 4.1869	Reactive groups: 0

Topological Properties
Globularity: 0.0446631	Sterimol/B1: 2.53477	Sterimol/B2: 3.36648	Sterimol/B3: 4.62078
Sterimol/B4: 5.2916	Sterimol/L: 21.1413

Surface and Volume Properties
Accessible surface: 654.915	Positive charged surface: 467.478	Negative charged surface: 187.436	Volume: 352.375
Hydrophobic surface: 558.542	Hydrophilic surface: 96.373

Pharmacophoric Properties
Hydrogen bond donors: 2	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.