MMsINC Database Search


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MMsINC code: MMs03251285

Type: Neutral
Formula: C₂₅H₂₂N₄

SMILES:

n1nn(c2c1cccc2)Cc1n(Cc2ccccc2)c(C)c(c1)-c1ccccc1

InChI:

InChI=1/C25H22N4/c1-19-23(21-12-6-3-7-13-21)16-22(28(19)17-20-10-4-2-5-11-20)18-29-25-15-9-8-14-24(25)26-27-29/h2-16H,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.244 kcal/mol

Physical Properties
Molecular Weight: 378.479 g/mol	logS: -5.81639	SlogP: 5.83762	Reactive groups: 0

Topological Properties
Globularity: 0.134173	Sterimol/B1: 2.23313	Sterimol/B2: 6.04379	Sterimol/B3: 6.71033
Sterimol/B4: 6.8511	Sterimol/L: 16.0026

Surface and Volume Properties
Accessible surface: 643.622	Positive charged surface: 336.592	Negative charged surface: 307.03	Volume: 385.375
Hydrophobic surface: 567.358	Hydrophilic surface: 76.264

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.