MMsINC Database Search


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MMsINC code: MMs01154379

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O=C(N(CCC(=O)NCCc1ccccc1)CC)c1ncc(nc1)C

InChI:

InChI=1/C19H24N4O2/c1-3-23(19(25)17-14-21-15(2)13-22-17)12-10-18(24)20-11-9-16-7-5-4-6-8-16/h4-8,13-14H,3,9-12H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7909 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -1.58612	SlogP: 1.99609	Reactive groups: 0

Topological Properties
Globularity: 0.0253942	Sterimol/B1: 2.30152	Sterimol/B2: 2.62665	Sterimol/B3: 4.13858
Sterimol/B4: 6.77842	Sterimol/L: 21.7801

Surface and Volume Properties
Accessible surface: 654.834	Positive charged surface: 458.469	Negative charged surface: 196.365	Volume: 344.875
Hydrophobic surface: 539.151	Hydrophilic surface: 115.683

Pharmacophoric Properties
Hydrogen bond donors: 1	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.