MMsINC Database Search


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MMsINC code: MMs03122082

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)=133.714 kcal/mol

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

Topological Properties
Globularity: 0.0688565	Sterimol/B1: 2.06802	Sterimol/B2: 2.44204	Sterimol/B3: 6.01115
Sterimol/B4: 8.53874	Sterimol/L: 16.3624

Surface and Volume Properties
Accessible surface: 606.675	Positive charged surface: 408.134	Negative charged surface: 198.541	Volume: 338.5
Hydrophobic surface: 364.518	Hydrophilic surface: 242.157

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.