MMsINC Database Search


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MMsINC code: MMs01898625

Type: Neutral
Formula: C₂₁H₂₄N₆

SMILES:

n1c(cc(nc1NCc1ccccc1)N\N=C\c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C21H24N6/c1-16-13-20(25-21(24-16)22-14-17-7-5-4-6-8-17)26-23-15-18-9-11-19(12-10-18)27(2)3/h4-13,15H,14H2,1-3H3,(H2,22,24,25,26)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3589 kcal/mol

Physical Properties
Molecular Weight: 360.465 g/mol	logS: -4.62793	SlogP: 4.17552	Reactive groups: 0

Topological Properties
Globularity: 0.0315243	Sterimol/B1: 2.40639	Sterimol/B2: 3.60105	Sterimol/B3: 3.6411
Sterimol/B4: 11.8892	Sterimol/L: 17.179

Surface and Volume Properties
Accessible surface: 697.179	Positive charged surface: 483.834	Negative charged surface: 213.345	Volume: 368
Hydrophobic surface: 593.397	Hydrophilic surface: 103.782

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.