MMsINC Database Search


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MMsINC code: MMs02456746

Type: Neutral
Formula: C₂₅H₂₁N₃

SMILES:

n1c2c(cccc2)c(N2CCC(CC2)(C#N)c2ccccc2)c2c1cccc2

InChI:

InChI=1/C25H21N3/c26-18-25(19-8-2-1-3-9-19)14-16-28(17-15-25)24-20-10-4-6-12-22(20)27-23-13-7-5-11-21(23)24/h1-13H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.841 kcal/mol

Physical Properties
Molecular Weight: 363.464 g/mol	logS: -6.25575	SlogP: 5.44978	Reactive groups: 0

Topological Properties
Globularity: 0.0727665	Sterimol/B1: 3.58029	Sterimol/B2: 3.65945	Sterimol/B3: 5.43548
Sterimol/B4: 6.8008	Sterimol/L: 16.5079

Surface and Volume Properties
Accessible surface: 598.154	Positive charged surface: 334.095	Negative charged surface: 257.775	Volume: 361.5
Hydrophobic surface: 520.335	Hydrophilic surface: 77.819

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.