MMsINC Database Search


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MMsINC code: MMs00964713

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O=C(NCc1cccnc1)c1cc(nc2c1cccc2)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C24H22N4O/c1-16-10-17(2)12-19(11-16)27-23-13-21(20-7-3-4-8-22(20)28-23)24(29)26-15-18-6-5-9-25-14-18/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)=99.1392 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -5.50873	SlogP: 5.18664	Reactive groups: 0

Topological Properties
Globularity: 0.0516294	Sterimol/B1: 2.26876	Sterimol/B2: 5.20843	Sterimol/B3: 6.51374
Sterimol/B4: 6.89071	Sterimol/L: 16.8919

Surface and Volume Properties
Accessible surface: 685.585	Positive charged surface: 431.596	Negative charged surface: 249.403	Volume: 379.5
Hydrophobic surface: 595.575	Hydrophilic surface: 90.01

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.