MMsINC Database Search


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MMsINC code: MMs01005852

Type: Neutral
Formula: C₂₀H₂₄N₄O₃

SMILES:

O(C)c1ccc(OC)cc1NC(=O)CCc1nc2cccnc2n1CCC

InChI:

InChI=1/C20H24N4O3/c1-4-12-24-18(22-15-6-5-11-21-20(15)24)9-10-19(25)23-16-13-14(26-2)7-8-17(16)27-3/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5085 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -4.05245	SlogP: 3.69617	Reactive groups: 0

Topological Properties
Globularity: 0.0452477	Sterimol/B1: 2.38008	Sterimol/B2: 2.40603	Sterimol/B3: 4.63113
Sterimol/B4: 9.76029	Sterimol/L: 18.1232

Surface and Volume Properties
Accessible surface: 674.57	Positive charged surface: 513.304	Negative charged surface: 161.266	Volume: 358.75
Hydrophobic surface: 565.489	Hydrophilic surface: 109.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.