MMsINC Database Search


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MMsINC code: MMs00366792

Type: Neutral
Formula: C₁₉H₂₁N₅

SMILES:

[nH]1nc(cc1N=Nc1ccc(N(Cc2ccccc2)CC)cc1)C

InChI:

InChI=1/C19H21N5/c1-3-24(14-16-7-5-4-6-8-16)18-11-9-17(10-12-18)21-23-19-13-15(2)20-22-19/h4-13H,3,14H2,1-2H3,(H,20,22)/b23-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1078 kcal/mol

Physical Properties
Molecular Weight: 319.412 g/mol	logS: -4.36089	SlogP: 5.42642	Reactive groups: 0

Topological Properties
Globularity: 0.041617	Sterimol/B1: 2.21553	Sterimol/B2: 2.97446	Sterimol/B3: 3.64652
Sterimol/B4: 9.09255	Sterimol/L: 18.3703

Surface and Volume Properties
Accessible surface: 611.323	Positive charged surface: 360.343	Negative charged surface: 250.98	Volume: 327.375
Hydrophobic surface: 520.077	Hydrophilic surface: 91.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.