MMsINC Database Search


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MMsINC code: MMs01757390

Type: Neutral
Formula: C₁₉H₂₁N₅O₂

SMILES:

Oc1cc(N(CC)CC)ccc1\C=N\NC(=O)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C19H21N5O2/c1-3-24(4-2)15-7-5-14(18(25)10-15)11-22-23-19(26)13-6-8-16-17(9-13)21-12-20-16/h5-12,25H,3-4H2,1-2H3,(H,20,21)(H,23,26)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.85 kcal/mol

Physical Properties
Molecular Weight: 351.41 g/mol	logS: -4.17773	SlogP: 2.8786	Reactive groups: 0

Topological Properties
Globularity: 0.0153199	Sterimol/B1: 2.15382	Sterimol/B2: 2.79318	Sterimol/B3: 4.30681
Sterimol/B4: 6.32203	Sterimol/L: 20.7515

Surface and Volume Properties
Accessible surface: 631.065	Positive charged surface: 429.603	Negative charged surface: 201.462	Volume: 341.25
Hydrophobic surface: 415.016	Hydrophilic surface: 216.049

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.