MMsINC Database Search


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MMsINC code: MMs01157895

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

O=C1NC(=NC2=C1CN(CC2)C(=O)\C=C\c1ccccc1)Cc1ccc(cc1)C

InChI:

InChI=1/C24H23N3O2/c1-17-7-9-19(10-8-17)15-22-25-21-13-14-27(16-20(21)24(29)26-22)23(28)12-11-18-5-3-2-4-6-18/h2-12H,13-16H2,1H3,(H,25,26,29)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3362 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -5.64934	SlogP: 3.26559	Reactive groups: 0

Topological Properties
Globularity: 0.052009	Sterimol/B1: 2.56875	Sterimol/B2: 3.36737	Sterimol/B3: 5.05211
Sterimol/B4: 7.04456	Sterimol/L: 20.5514

Surface and Volume Properties
Accessible surface: 689.886	Positive charged surface: 424.893	Negative charged surface: 264.993	Volume: 381.875
Hydrophobic surface: 579.569	Hydrophilic surface: 110.317

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.