MMsINC Database Search


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MMsINC code: MMs01292882

Type: Neutral
Formula: C₂₅H₂₁N₃O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H21N3O/c29-25(27-16-15-19-9-7-8-12-21(19)17-27)23-18-28(22-13-5-2-6-14-22)26-24(23)20-10-3-1-4-11-20/h1-14,18H,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.862 kcal/mol

Physical Properties
Molecular Weight: 379.463 g/mol	logS: -5.92588	SlogP: 5.00417	Reactive groups: 0

Topological Properties
Globularity: 0.125739	Sterimol/B1: 2.47899	Sterimol/B2: 3.12955	Sterimol/B3: 4.97139
Sterimol/B4: 11.3258	Sterimol/L: 15.2211

Surface and Volume Properties
Accessible surface: 652.15	Positive charged surface: 357.624	Negative charged surface: 294.526	Volume: 377.75
Hydrophobic surface: 604.68	Hydrophilic surface: 47.47

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.