MMsINC Database Search


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MMsINC code: MMs02590891

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

O=C1NN=C(C(=C1C(=O)Nc1cc(ccc1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H19N3O2/c1-16-9-8-14-19(15-16)25-23(28)21-20(17-10-4-2-5-11-17)22(26-27-24(21)29)18-12-6-3-7-13-18/h2-15H,1H3,(H,25,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.932 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -6.98114	SlogP: 3.92142	Reactive groups: 0

Topological Properties
Globularity: 0.0499651	Sterimol/B1: 3.38421	Sterimol/B2: 4.16871	Sterimol/B3: 4.95434
Sterimol/B4: 6.72354	Sterimol/L: 18.3456

Surface and Volume Properties
Accessible surface: 630.978	Positive charged surface: 375.034	Negative charged surface: 255.944	Volume: 366.25
Hydrophobic surface: 522.624	Hydrophilic surface: 108.354

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.