MMsINC Database Search


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MMsINC code: MMs01845526

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(CC)c1ccccc1C(=O)Nc1nn(c2nc3c(cc12)cccc3)CC(C)C

InChI:

InChI=1/C23H24N4O2/c1-4-29-20-12-8-6-10-17(20)23(28)25-21-18-13-16-9-5-7-11-19(16)24-22(18)27(26-21)14-15(2)3/h5-13,15H,4,14H2,1-3H3,(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.34 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -6.7768	SlogP: 5.1579	Reactive groups: 0

Topological Properties
Globularity: 0.0257165	Sterimol/B1: 2.43839	Sterimol/B2: 4.19008	Sterimol/B3: 4.37037
Sterimol/B4: 8.64742	Sterimol/L: 17.4415

Surface and Volume Properties
Accessible surface: 695.579	Positive charged surface: 446.151	Negative charged surface: 238.822	Volume: 382.625
Hydrophobic surface: 578.392	Hydrophilic surface: 117.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.