MMsINC Database Search


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MMsINC code: MMs00250434

Type: Neutral
Formula: C₂₆H₂₅N₃O₂

SMILES:

O=C1N(CC(=O)NC(c2ccccc2)c2ccccc2)C(=Nc2c1cccc2)C(C)C

InChI:

InChI=1/C26H25N3O2/c1-18(2)25-27-22-16-10-9-15-21(22)26(31)29(25)17-23(30)28-24(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18,24H,17H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7296 kcal/mol

Physical Properties
Molecular Weight: 411.505 g/mol	logS: -6.20473	SlogP: 4.8297	Reactive groups: 0

Topological Properties
Globularity: 0.1399	Sterimol/B1: 2.10336	Sterimol/B2: 3.79923	Sterimol/B3: 7.38809
Sterimol/B4: 7.47162	Sterimol/L: 17.6769

Surface and Volume Properties
Accessible surface: 700.565	Positive charged surface: 406.722	Negative charged surface: 293.843	Volume: 411.75
Hydrophobic surface: 602.845	Hydrophilic surface: 97.72

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.