MMsINC Database Search


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MMsINC code: MMs02033193

Type: Neutral
Formula: C₂₂H₂₄N₆

SMILES:

n1c(Nc2ccc(cc2C)C)c2c(nc1NCCc1ccccc1)n(nc2)C

InChI:

InChI=1/C22H24N6/c1-15-9-10-19(16(2)13-15)25-20-18-14-24-28(3)21(18)27-22(26-20)23-12-11-17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3,(H2,23,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9878 kcal/mol

Physical Properties
Molecular Weight: 372.476 g/mol	logS: -6.02251	SlogP: 4.73751	Reactive groups: 0

Topological Properties
Globularity: 0.065746	Sterimol/B1: 2.7161	Sterimol/B2: 2.85485	Sterimol/B3: 4.4201
Sterimol/B4: 9.07683	Sterimol/L: 16.6113

Surface and Volume Properties
Accessible surface: 657.866	Positive charged surface: 459.98	Negative charged surface: 192.328	Volume: 375.75
Hydrophobic surface: 578.97	Hydrophilic surface: 78.896

Pharmacophoric Properties
Hydrogen bond donors: 2	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.