MMsINC Database Search


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MMsINC code: MMs02180376

Type: Neutral
Formula: C₂₅H₂₁N₄+

SMILES:

[n+]1(c2cc(N)c(cc2nc2c1cc(Nc1ccccc1)cc2)C)-c1ccccc1

InChI:

InChI=1/C25H20N4/c1-17-14-23-25(16-21(17)26)29(20-10-6-3-7-11-20)24-15-19(12-13-22(24)28-23)27-18-8-4-2-5-9-18/h2-16H,1H3,(H2,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.259 kcal/mol

Physical Properties
Molecular Weight: 377.471 g/mol	logS: -5.69471	SlogP: 5.29892	Reactive groups: 0

Topological Properties
Globularity: 0.0434869	Sterimol/B1: 2.38069	Sterimol/B2: 3.41623	Sterimol/B3: 3.43696
Sterimol/B4: 9.80419	Sterimol/L: 17.763

Surface and Volume Properties
Accessible surface: 649.53	Positive charged surface: 387.767	Negative charged surface: 261.763	Volume: 376.625
Hydrophobic surface: 546.093	Hydrophilic surface: 103.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.