MMsINC Database Search


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MMsINC code: MMs01034596

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)c1c(nn(c1-n1cccc1)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.152 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -5.08938	SlogP: 5.14898	Reactive groups: 0

Topological Properties
Globularity: 0.0575581	Sterimol/B1: 3.2841	Sterimol/B2: 3.85313	Sterimol/B3: 4.82116
Sterimol/B4: 6.64182	Sterimol/L: 18.3656

Surface and Volume Properties
Accessible surface: 633.909	Positive charged surface: 365.875	Negative charged surface: 268.034	Volume: 386.125
Hydrophobic surface: 577.472	Hydrophilic surface: 56.437

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.