MMsINC Database Search


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MMsINC code: MMs01176778

Type: Neutral
Formula: C₂₆H₂₁N₃O₂

SMILES:

O1CC(=Cc2c1cccc2)C(=O)N(Cc1[nH]cnc1)c1cc(ccc1)-c1ccccc1

InChI:

InChI=1/C26H21N3O2/c30-26(22-13-21-9-4-5-12-25(21)31-17-22)29(16-23-15-27-18-28-23)24-11-6-10-20(14-24)19-7-2-1-3-8-19/h1-15,18H,16-17H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.8 kcal/mol

Physical Properties
Molecular Weight: 407.473 g/mol	logS: -6.91493	SlogP: 5.3523	Reactive groups: 0

Topological Properties
Globularity: 0.0914802	Sterimol/B1: 2.34735	Sterimol/B2: 3.08955	Sterimol/B3: 4.96989
Sterimol/B4: 9.74278	Sterimol/L: 18.6604

Surface and Volume Properties
Accessible surface: 667.473	Positive charged surface: 386.527	Negative charged surface: 270.382	Volume: 395.5
Hydrophobic surface: 586.995	Hydrophilic surface: 80.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.