MMsINC Database Search


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MMsINC code: MMs01254256

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NCCC(C)C)Cc1ccccc1

InChI:

InChI=1/C21H23N3O2/c1-15(2)12-13-22-20(25)19-17-10-6-7-11-18(17)21(26)24(23-19)14-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8748 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.58535	SlogP: 3.4754	Reactive groups: 0

Topological Properties
Globularity: 0.0755171	Sterimol/B1: 3.08156	Sterimol/B2: 4.47921	Sterimol/B3: 5.20527
Sterimol/B4: 8.17123	Sterimol/L: 15.5586

Surface and Volume Properties
Accessible surface: 625.783	Positive charged surface: 399.202	Negative charged surface: 226.582	Volume: 348.375
Hydrophobic surface: 505.749	Hydrophilic surface: 120.034

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.