MMsINC Database Search


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MMsINC code: MMs00255257

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(NCCCCCCCNC(=O)c1cccnc1)c1cccnc1

InChI:

InChI=1/C19H24N4O2/c24-18(16-8-6-10-20-14-16)22-12-4-2-1-3-5-13-23-19(25)17-9-7-11-21-15-17/h6-11,14-15H,1-5,12-13H2,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2915 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -2.2775	SlogP: 2.5869	Reactive groups: 0

Topological Properties
Globularity: 0.0057191	Sterimol/B1: 2.37463	Sterimol/B2: 2.37664	Sterimol/B3: 3.74961
Sterimol/B4: 4.07995	Sterimol/L: 24.4705

Surface and Volume Properties
Accessible surface: 675.359	Positive charged surface: 499.333	Negative charged surface: 176.027	Volume: 345.375
Hydrophobic surface: 556.07	Hydrophilic surface: 119.289

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.