MMsINC Database Search


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MMsINC code: MMs00785929

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C(n1nc(nc1NCc1ccc(N(C)C)cc1)-c1ccccc1)C

InChI:

InChI=1/C19H21N5O/c1-14(25)24-19(21-18(22-24)16-7-5-4-6-8-16)20-13-15-9-11-17(12-10-15)23(2)3/h4-12H,13H2,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3307 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -5.05123	SlogP: 3.5497	Reactive groups: 0

Topological Properties
Globularity: 0.0430191	Sterimol/B1: 2.39725	Sterimol/B2: 3.61937	Sterimol/B3: 3.6269
Sterimol/B4: 9.59634	Sterimol/L: 19.0477

Surface and Volume Properties
Accessible surface: 639.17	Positive charged surface: 438.367	Negative charged surface: 200.803	Volume: 338.25
Hydrophobic surface: 558.761	Hydrophilic surface: 80.409

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.