MMsINC Database Search


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MMsINC code: MMs03148953

Type: Neutral
Formula: C₂₄H₂₄N₄O₂

SMILES:

O=C/1N(Cc2cc(ccc2)C)C(=O)N\C\1=C/c1cc(n(c1C)-c1nccc(c1)C)C

InChI:

InChI=1/C24H24N4O2/c1-15-6-5-7-19(10-15)14-27-23(29)21(26-24(27)30)13-20-12-17(3)28(18(20)4)22-11-16(2)8-9-25-22/h5-13H,14H2,1-4H3,(H,26,30)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6698 kcal/mol

Physical Properties
Molecular Weight: 400.482 g/mol	logS: -4.93049	SlogP: 4.46528	Reactive groups: 0

Topological Properties
Globularity: 0.0448548	Sterimol/B1: 2.13193	Sterimol/B2: 2.80068	Sterimol/B3: 4.42153
Sterimol/B4: 8.89278	Sterimol/L: 18.9609

Surface and Volume Properties
Accessible surface: 684.327	Positive charged surface: 426.992	Negative charged surface: 257.335	Volume: 396.875
Hydrophobic surface: 571.684	Hydrophilic surface: 112.643

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.