MMsINC Database Search


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MMsINC code: MMs01853212

Type: Neutral
Formula: C₂₃H₂₄N₄O₃

SMILES:

O(CC(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CC(C)C)c1ccccc1

InChI:

InChI=1/C23H24N4O3/c1-15(2)13-27-23-19(12-16-11-18(29-3)9-10-20(16)24-23)22(26-27)25-21(28)14-30-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.266 kcal/mol

Physical Properties
Molecular Weight: 404.47 g/mol	logS: -6.52641	SlogP: 4.533	Reactive groups: 0

Topological Properties
Globularity: 0.0173641	Sterimol/B1: 1.99602	Sterimol/B2: 3.15004	Sterimol/B3: 3.46761
Sterimol/B4: 12.2182	Sterimol/L: 20.2382

Surface and Volume Properties
Accessible surface: 714.061	Positive charged surface: 472.337	Negative charged surface: 230.631	Volume: 391
Hydrophobic surface: 586.419	Hydrophilic surface: 127.642

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.