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MMsINC code: MMs01005849

Type: Neutral
Formula: C₂₀H₂₄N₄O₃

SMILES:

O(C)c1cc(NC(=O)CCc2nc3cccnc3n2CCC)cc(OC)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2982 kcal/mol

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

Topological Properties
Globularity: 0.033296	Sterimol/B1: 2.34327	Sterimol/B2: 2.49246	Sterimol/B3: 4.07884
Sterimol/B4: 8.76202	Sterimol/L: 19.5476

Surface and Volume Properties
Accessible surface: 673.538	Positive charged surface: 510.066	Negative charged surface: 163.472	Volume: 359.5
Hydrophobic surface: 557.46	Hydrophilic surface: 116.078

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.