MMsINC Database Search


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MMsINC code: MMs01269776

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C21H21N3O2/c1-15-14-17(16-6-2-3-7-18(16)22-15)21(25)23-19-8-4-5-9-20(19)24-10-12-26-13-11-24/h2-9,14H,10-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.669 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.47569	SlogP: 3.63212	Reactive groups: 0

Topological Properties
Globularity: 0.0729485	Sterimol/B1: 2.01523	Sterimol/B2: 2.49848	Sterimol/B3: 5.11126
Sterimol/B4: 9.91255	Sterimol/L: 14.7668

Surface and Volume Properties
Accessible surface: 600.037	Positive charged surface: 397.717	Negative charged surface: 197.179	Volume: 338.625
Hydrophobic surface: 539.971	Hydrophilic surface: 60.066

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.