MMsINC Database Search


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MMsINC code: MMs01921369

Type: Neutral
Formula: C₂₃H₂₄N₄O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC

InChI:

InChI=1/C23H24N4O3/c1-5-8-27-22-19(12-15-9-14(2)6-7-20(15)24-22)21(26-27)25-23(28)16-10-17(29-3)13-18(11-16)30-4/h6-7,9-13H,5,8H2,1-4H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.004 kcal/mol

Physical Properties
Molecular Weight: 404.47 g/mol	logS: -6.77212	SlogP: 4.83882	Reactive groups: 0

Topological Properties
Globularity: 0.0135484	Sterimol/B1: 2.18284	Sterimol/B2: 2.46778	Sterimol/B3: 3.27305
Sterimol/B4: 12.356	Sterimol/L: 18.7862

Surface and Volume Properties
Accessible surface: 715.858	Positive charged surface: 497.811	Negative charged surface: 207.68	Volume: 390.375
Hydrophobic surface: 602.406	Hydrophilic surface: 113.452

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.