MMsINC Database Search


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MMsINC code: MMs02566614

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O1c2c(cc(cc2)CC)/C(=N\Nc2nc(cc(n2)C)C)/C=C1c1ccc(cc1)C

InChI:

InChI=1/C24H24N4O/c1-5-18-8-11-22-20(13-18)21(27-28-24-25-16(3)12-17(4)26-24)14-23(29-22)19-9-6-15(2)7-10-19/h6-14H,5H2,1-4H3,(H,25,26,28)/b27-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9368 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -7.75885	SlogP: 5.21393	Reactive groups: 0

Topological Properties
Globularity: 0.0245748	Sterimol/B1: 2.08697	Sterimol/B2: 2.173	Sterimol/B3: 4.22729
Sterimol/B4: 12.989	Sterimol/L: 17.9565

Surface and Volume Properties
Accessible surface: 717.006	Positive charged surface: 447.258	Negative charged surface: 269.748	Volume: 390.875
Hydrophobic surface: 636.571	Hydrophilic surface: 80.435

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.