MMsINC Database Search


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MMsINC code: MMs01689904

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)Cc1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C24H21N3O2/c1-27(16-22-25-21-10-6-5-9-20(21)24(29)26-22)23(28)15-17-11-13-19(14-12-17)18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,25,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.503 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.51378	SlogP: 3.82807	Reactive groups: 0

Topological Properties
Globularity: 0.0745302	Sterimol/B1: 2.33242	Sterimol/B2: 2.54907	Sterimol/B3: 5.9155
Sterimol/B4: 8.76114	Sterimol/L: 18.1061

Surface and Volume Properties
Accessible surface: 662.205	Positive charged surface: 387.234	Negative charged surface: 263.793	Volume: 375.375
Hydrophobic surface: 558.549	Hydrophilic surface: 103.656

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.