MMsINC Database Search


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MMsINC code: MMs01070956

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(Nc1c(cccc1C)C)c1c(nn(c1-n1cccc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C24H24N4O/c1-16-9-7-12-20(15-16)28-24(27-13-5-6-14-27)21(19(4)26-28)23(29)25-22-17(2)10-8-11-18(22)3/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)=142.74 kcal/mol

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

Topological Properties
Globularity: 0.0660267	Sterimol/B1: 2.81417	Sterimol/B2: 4.06606	Sterimol/B3: 5.12064
Sterimol/B4: 7.50035	Sterimol/L: 17.9035

Surface and Volume Properties
Accessible surface: 642.787	Positive charged surface: 363.017	Negative charged surface: 279.771	Volume: 384.375
Hydrophobic surface: 583.125	Hydrophilic surface: 59.662

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.