MMsINC Database Search


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MMsINC code: MMs00661806

Type: Neutral
Formula: C₂₄H₂₂N₄O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1cc(C)c(cc1)CNC(=O)Nc1ccccc1)C

InChI:

InChI=1/C24H22N4O2/c1-16-14-17(22-20-10-6-7-11-21(20)23(29)28(2)27-22)12-13-18(16)15-25-24(30)26-19-8-4-3-5-9-19/h3-14H,15H2,1-2H3,(H2,25,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.186 kcal/mol

Physical Properties
Molecular Weight: 398.466 g/mol	logS: -6.13849	SlogP: 4.42112	Reactive groups: 0

Topological Properties
Globularity: 0.0311169	Sterimol/B1: 2.42397	Sterimol/B2: 2.48416	Sterimol/B3: 4.47363
Sterimol/B4: 8.35634	Sterimol/L: 20.8497

Surface and Volume Properties
Accessible surface: 690.317	Positive charged surface: 433.361	Negative charged surface: 256.955	Volume: 387.125
Hydrophobic surface: 577.143	Hydrophilic surface: 113.174

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.