MMsINC Database Search


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MMsINC code: MMs03155771

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C(Nc1c(cccc1C)C)C1(NC(=O)c2cccnc2)CCCCC1

InChI:

InChI=1/C21H25N3O2/c1-15-8-6-9-16(2)18(15)23-20(26)21(11-4-3-5-12-21)24-19(25)17-10-7-13-22-14-17/h6-10,13-14H,3-5,11-12H2,1-2H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.505 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.06138	SlogP: 3.76984	Reactive groups: 0

Topological Properties
Globularity: 0.120101	Sterimol/B1: 3.00098	Sterimol/B2: 3.90949	Sterimol/B3: 4.06218
Sterimol/B4: 8.42502	Sterimol/L: 13.9074

Surface and Volume Properties
Accessible surface: 582.218	Positive charged surface: 394.58	Negative charged surface: 187.638	Volume: 354.25
Hydrophobic surface: 534.02	Hydrophilic surface: 48.198

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.