MMsINC Database Search


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MMsINC code: MMs01655341

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)N(Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C25H23N3O2/c29-24(18-28-19-26-23-14-8-7-13-22(23)25(28)30)27(17-21-11-5-2-6-12-21)16-15-20-9-3-1-4-10-20/h1-14,19H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8387 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.64559	SlogP: 4.34007	Reactive groups: 0

Topological Properties
Globularity: 0.0967713	Sterimol/B1: 2.93787	Sterimol/B2: 2.94879	Sterimol/B3: 5.2869
Sterimol/B4: 10.4788	Sterimol/L: 17.9955

Surface and Volume Properties
Accessible surface: 681.87	Positive charged surface: 396.233	Negative charged surface: 285.637	Volume: 395.5
Hydrophobic surface: 591.585	Hydrophilic surface: 90.285

Pharmacophoric Properties
Hydrogen bond donors: 0	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.