MMsINC Database Search


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MMsINC code: MMs01851786

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(C(=O)c1c2nc3c(nc2n(CCCC)c1N)cccc3)C(CC)C

InChI:

InChI=1/C19H24N4O2/c1-4-6-11-23-17(20)15(19(24)25-12(3)5-2)16-18(23)22-14-10-8-7-9-13(14)21-16/h7-10,12H,4-6,11,20H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7114 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -4.86067	SlogP: 4.1885	Reactive groups: 0

Topological Properties
Globularity: 0.0838567	Sterimol/B1: 2.18189	Sterimol/B2: 2.21184	Sterimol/B3: 5.17444
Sterimol/B4: 11.8523	Sterimol/L: 14.1267

Surface and Volume Properties
Accessible surface: 629.888	Positive charged surface: 421.634	Negative charged surface: 208.255	Volume: 341.125
Hydrophobic surface: 467.605	Hydrophilic surface: 162.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.