MMsINC Database Search


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MMsINC code: MMs01058968

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(Nc1c(cccc1C)CC)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C24H24N4O/c1-4-19-8-5-7-16(2)23(19)27-22(29)15-18-10-12-20(13-11-18)28-17(3)26-21-9-6-14-25-24(21)28/h5-14H,4,15H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.275 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -6.36128	SlogP: 4.78088	Reactive groups: 0

Topological Properties
Globularity: 0.107034	Sterimol/B1: 2.28671	Sterimol/B2: 3.12347	Sterimol/B3: 6.52402
Sterimol/B4: 7.11511	Sterimol/L: 17.4856

Surface and Volume Properties
Accessible surface: 674.251	Positive charged surface: 433.5	Negative charged surface: 240.75	Volume: 390.375
Hydrophobic surface: 594.756	Hydrophilic surface: 79.495

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.