MMsINC Database Search


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MMsINC code: MMs01058988

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(Nc1cccc(C)c1C)Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C24H24N4O/c1-4-22-26-21-9-6-14-25-24(21)28(22)19-12-10-18(11-13-19)15-23(29)27-20-8-5-7-16(2)17(20)3/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)=132.89 kcal/mol

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

Topological Properties
Globularity: 0.032042	Sterimol/B1: 2.56632	Sterimol/B2: 3.2845	Sterimol/B3: 4.14063
Sterimol/B4: 9.02822	Sterimol/L: 19.3084

Surface and Volume Properties
Accessible surface: 686.634	Positive charged surface: 458.736	Negative charged surface: 227.898	Volume: 386.125
Hydrophobic surface: 604.777	Hydrophilic surface: 81.857

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.