MMsINC Database Search


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MMsINC code: MMs01792274

Type: Neutral
Formula: C₂₆H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C26H21N3O2/c1-31-19-13-11-18(12-14-19)24-25-21(20-9-5-6-10-22(20)28-25)15-23(29-24)26(30)27-16-17-7-3-2-4-8-17/h2-15,28H,16H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.114 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -6.77583	SlogP: 5.5881	Reactive groups: 0

Topological Properties
Globularity: 0.0404297	Sterimol/B1: 2.56217	Sterimol/B2: 3.41289	Sterimol/B3: 3.86137
Sterimol/B4: 12.7057	Sterimol/L: 18.1691

Surface and Volume Properties
Accessible surface: 716.49	Positive charged surface: 415.936	Negative charged surface: 284.815	Volume: 397.75
Hydrophobic surface: 633.123	Hydrophilic surface: 83.367

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.