MMsINC Database Search


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MMsINC code: MMs00435863

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O=C(NCCCNC(=O)c1cccnc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H25N3O2/c1-20(2,3)17-9-7-15(8-10-17)18(24)22-12-5-13-23-19(25)16-6-4-11-21-14-16/h4,6-11,14H,5,12-13H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6338 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.43469	SlogP: 2.929	Reactive groups: 0

Topological Properties
Globularity: 0.0148663	Sterimol/B1: 2.37517	Sterimol/B2: 4.15534	Sterimol/B3: 4.87407
Sterimol/B4: 5.13026	Sterimol/L: 21.5459

Surface and Volume Properties
Accessible surface: 654.313	Positive charged surface: 442.217	Negative charged surface: 212.096	Volume: 349
Hydrophobic surface: 498.321	Hydrophilic surface: 155.992

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.