MMsINC Database Search


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MMsINC code: MMs01165243

Type: Neutral
Formula: C₁₉H₂₆N₄O₂

SMILES:

o1nc(nc1C1CCN(CC1)C(=O)NCCCC)-c1ccc(cc1)C

InChI:

InChI=1/C19H26N4O2/c1-3-4-11-20-19(24)23-12-9-16(10-13-23)18-21-17(22-25-18)15-7-5-14(2)6-8-15/h5-8,16H,3-4,9-13H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.954 kcal/mol

Physical Properties
Molecular Weight: 342.443 g/mol	logS: -5.07162	SlogP: 3.73412	Reactive groups: 0

Topological Properties
Globularity: 0.0294294	Sterimol/B1: 2.40799	Sterimol/B2: 3.25292	Sterimol/B3: 3.87297
Sterimol/B4: 6.58267	Sterimol/L: 22.7757

Surface and Volume Properties
Accessible surface: 664.489	Positive charged surface: 459.851	Negative charged surface: 204.638	Volume: 345.25
Hydrophobic surface: 555.108	Hydrophilic surface: 109.381

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.