MMsINC Database Search


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MMsINC code: MMs02726287

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(CC)c1cc(ccc1)C(=O)NCc1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H23N3O2/c1-2-30-23-15-9-12-20(16-23)25(29)26-17-21-18-28(22-13-7-4-8-14-22)27-24(21)19-10-5-3-6-11-19/h3-16,18H,2,17H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9746 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -6.22559	SlogP: 5.1344	Reactive groups: 0

Topological Properties
Globularity: 0.0553909	Sterimol/B1: 4.09832	Sterimol/B2: 4.52335	Sterimol/B3: 4.66671
Sterimol/B4: 8.50183	Sterimol/L: 20.7153

Surface and Volume Properties
Accessible surface: 709.671	Positive charged surface: 399.373	Negative charged surface: 310.298	Volume: 396.5
Hydrophobic surface: 609.251	Hydrophilic surface: 100.42

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.