MMsINC Database Search


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MMsINC code: MMs00231186

Type: Neutral
Formula: C₂₅H₁₉N₃O₃

SMILES:

O=C1N(CCC2=Nc3c(cccc3)C(=O)N2Cc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C25H19N3O3/c29-23-18-10-4-5-11-19(18)24(30)27(23)15-14-22-26-21-13-7-6-12-20(21)25(31)28(22)16-17-8-2-1-3-9-17/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.078 kcal/mol

Physical Properties
Molecular Weight: 409.445 g/mol	logS: -6.07947	SlogP: 4.3253	Reactive groups: 0

Topological Properties
Globularity: 0.0803963	Sterimol/B1: 2.3231	Sterimol/B2: 2.78942	Sterimol/B3: 5.03514
Sterimol/B4: 10.6544	Sterimol/L: 17.5666

Surface and Volume Properties
Accessible surface: 662.691	Positive charged surface: 365.834	Negative charged surface: 296.857	Volume: 384.125
Hydrophobic surface: 551.708	Hydrophilic surface: 110.983

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.