MMsINC Database Search


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MMsINC code: MMs01342391

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C(=O)c1c2c(nc(c1)-c1ccccc1)n(nc2C)-c1ccc(cc1)C)CC

InChI:

InChI=1/C23H21N3O2/c1-4-28-23(27)19-14-20(17-8-6-5-7-9-17)24-22-21(19)16(3)25-26(22)18-12-10-15(2)11-13-18/h5-14H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.52 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -7.25582	SlogP: 4.88104	Reactive groups: 0

Topological Properties
Globularity: 0.026067	Sterimol/B1: 2.53584	Sterimol/B2: 3.87034	Sterimol/B3: 5.35052
Sterimol/B4: 9.07902	Sterimol/L: 18.1306

Surface and Volume Properties
Accessible surface: 660.291	Positive charged surface: 388.172	Negative charged surface: 261.274	Volume: 368
Hydrophobic surface: 592.26	Hydrophilic surface: 68.031

Pharmacophoric Properties
Hydrogen bond donors: 0	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.