MMsINC Database Search


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MMsINC code: MMs00975489

Type: Neutral
Formula: C₂₅H₂₁N₃

SMILES:

n1n(c2c(cnc3c2cc(cc3)C)c1-c1ccccc1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C25H21N3/c1-16-9-12-23-21(13-16)25-22(15-26-23)24(19-7-5-4-6-8-19)27-28(25)20-11-10-17(2)18(3)14-20/h4-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.666 kcal/mol

Physical Properties
Molecular Weight: 363.464 g/mol	logS: -7.79095	SlogP: 6.16596	Reactive groups: 0

Topological Properties
Globularity: 0.0510357	Sterimol/B1: 3.40032	Sterimol/B2: 3.75737	Sterimol/B3: 3.79773
Sterimol/B4: 9.29839	Sterimol/L: 16.2393

Surface and Volume Properties
Accessible surface: 635.975	Positive charged surface: 364.527	Negative charged surface: 261.597	Volume: 368.375
Hydrophobic surface: 597.996	Hydrophilic surface: 37.979

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.