MMsINC Database Search


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MMsINC code: MMs00237667

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O(C)c1ccccc1-c1ccc(cc1)CN1C(=Nc2c(cc(N)cc2)C1=O)C

InChI:

InChI=1/C23H21N3O2/c1-15-25-21-12-11-18(24)13-20(21)23(27)26(15)14-16-7-9-17(10-8-16)19-5-3-4-6-22(19)28-2/h3-13H,14,24H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.49 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -6.05836	SlogP: 4.9167	Reactive groups: 0

Topological Properties
Globularity: 0.0676222	Sterimol/B1: 2.22401	Sterimol/B2: 3.10292	Sterimol/B3: 4.89258
Sterimol/B4: 8.80359	Sterimol/L: 17.1807

Surface and Volume Properties
Accessible surface: 636.216	Positive charged surface: 409.889	Negative charged surface: 221.285	Volume: 362.375
Hydrophobic surface: 522.299	Hydrophilic surface: 113.917

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.