MMsINC Database Search


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MMsINC code: MMs00964557

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C(NCc1ncccc1)c1cc(nc2c1cccc2)Nc1cc(ccc1C)C

InChI:

InChI=1/C24H22N4O/c1-16-10-11-17(2)22(13-16)28-23-14-20(19-8-3-4-9-21(19)27-23)24(29)26-15-18-7-5-6-12-25-18/h3-14H,15H2,1-2H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.079 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -5.3482	SlogP: 5.18664	Reactive groups: 0

Topological Properties
Globularity: 0.0478148	Sterimol/B1: 2.60462	Sterimol/B2: 4.63173	Sterimol/B3: 6.0876
Sterimol/B4: 7.32087	Sterimol/L: 17.1265

Surface and Volume Properties
Accessible surface: 676.856	Positive charged surface: 414.105	Negative charged surface: 258.166	Volume: 380.375
Hydrophobic surface: 599.034	Hydrophilic surface: 77.822

Pharmacophoric Properties
Hydrogen bond donors: 2	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.