MMsINC Database Search


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MMsINC code: MMs02262054

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n1c(nc2n(Nc3ccccc3)c(nc2c1C)C(C)C)-c1ccccc1

InChI:

InChI=1/C21H21N5/c1-14(2)20-23-18-15(3)22-19(16-10-6-4-7-11-16)24-21(18)26(20)25-17-12-8-5-9-13-17/h4-14,25H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6785 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -6.28198	SlogP: 4.80032	Reactive groups: 0

Topological Properties
Globularity: 0.110808	Sterimol/B1: 2.19135	Sterimol/B2: 3.40166	Sterimol/B3: 5.00177
Sterimol/B4: 10.9566	Sterimol/L: 15.413

Surface and Volume Properties
Accessible surface: 636.357	Positive charged surface: 389.76	Negative charged surface: 240.632	Volume: 347.5
Hydrophobic surface: 549.048	Hydrophilic surface: 87.309

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.