MMsINC Database Search


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MMsINC code: MMs01964430

Type: Neutral
Formula: C₁₉H₂₄N₄O₂

SMILES:

O(CCn1c(C)c(C)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)CC)C

InChI:

InChI=1/C19H24N4O2/c1-5-16(24)22-19-17(12(2)13(3)23(19)10-11-25-4)18-20-14-8-6-7-9-15(14)21-18/h6-9H,5,10-11H2,1-4H3,(H,20,21)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5167 kcal/mol

Physical Properties
Molecular Weight: 340.427 g/mol	logS: -4.16645	SlogP: 3.90954	Reactive groups: 0

Topological Properties
Globularity: 0.0452933	Sterimol/B1: 2.56029	Sterimol/B2: 3.04349	Sterimol/B3: 3.6536
Sterimol/B4: 9.88893	Sterimol/L: 17.3656

Surface and Volume Properties
Accessible surface: 619.923	Positive charged surface: 428.367	Negative charged surface: 191.556	Volume: 338.125
Hydrophobic surface: 544.424	Hydrophilic surface: 75.499

Pharmacophoric Properties
Hydrogen bond donors: 3	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.