MMsINC Database Search


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MMsINC code: MMs02866906

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

O=C(Nc1ccc(cc1)C(C)C)C(=O)N\N=C\c1cc(n(c1C)-c1ccccc1)C

InChI:

InChI=1/C24H26N4O2/c1-16(2)19-10-12-21(13-11-19)26-23(29)24(30)27-25-15-20-14-17(3)28(18(20)4)22-8-6-5-7-9-22/h5-16H,1-4H3,(H,26,29)(H,27,30)/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.078 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -6.05891	SlogP: 4.30634	Reactive groups: 0

Topological Properties
Globularity: 0.0197324	Sterimol/B1: 2.63299	Sterimol/B2: 3.45803	Sterimol/B3: 3.46863
Sterimol/B4: 7.24876	Sterimol/L: 22.8053

Surface and Volume Properties
Accessible surface: 728.309	Positive charged surface: 456.946	Negative charged surface: 271.364	Volume: 407.875
Hydrophobic surface: 559.73	Hydrophilic surface: 168.579

Pharmacophoric Properties
Hydrogen bond donors: 2	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.