MMsINC Database Search


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MMsINC code: MMs01034586

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(Nc1cc(ccc1C)C)c1c(nn(c1-n1cccc1)-c1ccccc1)C

InChI:

InChI=1/C23H22N4O/c1-16-11-12-17(2)20(15-16)24-22(28)21-18(3)25-27(19-9-5-4-6-10-19)23(21)26-13-7-8-14-26/h4-15H,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.057 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -4.92891	SlogP: 4.84056	Reactive groups: 0

Topological Properties
Globularity: 0.106328	Sterimol/B1: 2.40827	Sterimol/B2: 3.63999	Sterimol/B3: 6.33162
Sterimol/B4: 7.85403	Sterimol/L: 17.1554

Surface and Volume Properties
Accessible surface: 643.251	Positive charged surface: 356.925	Negative charged surface: 286.326	Volume: 373.25
Hydrophobic surface: 585.529	Hydrophilic surface: 57.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.