MMsINC Database Search


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MMsINC code: MMs00673704

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)\C=C\c2ccc(cc2)C(C)C)ccc1

InChI:

InChI=1/C24H21N3O2/c1-16(2)18-11-8-17(9-12-18)10-13-22(28)26-20-6-3-5-19(15-20)24-27-23-21(29-24)7-4-14-25-23/h3-16H,1-2H3,(H,26,28)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.679 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -9.1322	SlogP: 5.6651	Reactive groups: 0

Topological Properties
Globularity: 0.0173211	Sterimol/B1: 1.97962	Sterimol/B2: 4.67959	Sterimol/B3: 5.12394
Sterimol/B4: 7.40987	Sterimol/L: 21.6837

Surface and Volume Properties
Accessible surface: 705.69	Positive charged surface: 423.712	Negative charged surface: 281.978	Volume: 377.625
Hydrophobic surface: 556.252	Hydrophilic surface: 149.438

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.