MMsINC Database Search


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MMsINC code: MMs03552115

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O1c2c(/C(=N/Nc3nc(cc(n3)C)C)/C=C1c1ccc(cc1)C)c(cc(c2)C)C

InChI:

InChI=1/C24H24N4O/c1-14-6-8-19(9-7-14)21-13-20(23-16(3)10-15(2)11-22(23)29-21)27-28-24-25-17(4)12-18(5)26-24/h6-13H,1-5H3,(H,25,26,28)/b27-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=528.553 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -7.71755	SlogP: 5.2684	Reactive groups: 0

Topological Properties
Globularity: 0.0470926	Sterimol/B1: 3.42926	Sterimol/B2: 4.03224	Sterimol/B3: 4.18086
Sterimol/B4: 10.3531	Sterimol/L: 18.8283

Surface and Volume Properties
Accessible surface: 693.147	Positive charged surface: 430.563	Negative charged surface: 262.585	Volume: 386.125
Hydrophobic surface: 647.275	Hydrophilic surface: 45.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.