MMsINC Database Search


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MMsINC code: MMs01842432

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

o1c2c(ncnc2NCC(O)C)c2c3c(CCCC3)c(nc12)CCC

InChI:

InChI=1/C19H24N4O2/c1-3-6-14-12-7-4-5-8-13(12)15-16-17(25-19(15)23-14)18(22-10-21-16)20-9-11(2)24/h10-11,24H,3-9H2,1-2H3,(H,20,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5833 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -5.88047	SlogP: 3.39491	Reactive groups: 0

Topological Properties
Globularity: 0.0269176	Sterimol/B1: 2.31849	Sterimol/B2: 2.45667	Sterimol/B3: 3.61013
Sterimol/B4: 9.08074	Sterimol/L: 17.4524

Surface and Volume Properties
Accessible surface: 614.672	Positive charged surface: 472.725	Negative charged surface: 137.05	Volume: 332.75
Hydrophobic surface: 408.667	Hydrophilic surface: 206.005

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.