MMsINC Database Search


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MMsINC code: MMs00384050

Type: Tautomer
Formula: C₂₅H₂₁N₅

SMILES:

n1c2c(n(CC)c1N=Nc1c3c(ccc1Nc1ccccc1)cccc3)cccc2

InChI:

InChI=1/C25H21N5/c1-2-30-23-15-9-8-14-21(23)27-25(30)29-28-24-20-13-7-6-10-18(20)16-17-22(24)26-19-11-4-3-5-12-19/h3-17,26H,2H2,1H3/b29-28+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.704 kcal/mol

Physical Properties
Molecular Weight: 391.478 g/mol	logS: -8.01854	SlogP: 7.6348	Reactive groups: 0

Topological Properties
Globularity: 0.0406296	Sterimol/B1: 2.57573	Sterimol/B2: 3.8196	Sterimol/B3: 5.34216
Sterimol/B4: 8.88787	Sterimol/L: 16.5141

Surface and Volume Properties
Accessible surface: 642.802	Positive charged surface: 362.815	Negative charged surface: 270.405	Volume: 389.125
Hydrophobic surface: 585.963	Hydrophilic surface: 56.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00384049
ASINEX-ZINC04855339