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MMsINC code: MMs01125313

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C(NCc1ccccc1)CC

InChI:

InChI=1/C25H25N3O/c1-2-22(26-17-19-11-5-3-6-12-19)24-27-23-16-10-9-15-21(23)25(29)28(24)18-20-13-7-4-8-14-20/h3-16,22,26H,2,17-18H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9478 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -5.91718	SlogP: 5.4738	Reactive groups: 0

Topological Properties
Globularity: 0.243664	Sterimol/B1: 2.47973	Sterimol/B2: 4.47671	Sterimol/B3: 7.2263
Sterimol/B4: 8.95619	Sterimol/L: 15.0453

Surface and Volume Properties
Accessible surface: 649.67	Positive charged surface: 377.6	Negative charged surface: 272.069	Volume: 393.625
Hydrophobic surface: 584.336	Hydrophilic surface: 65.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01125314
COMGENEX-ZINC00732525