MMsINC Database Search


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MMsINC code: MMs01943424

Type: Neutral
Formula: C₁₉H₂₃N₅

SMILES:

n1cnc2n(c(C)c(c2c1NC1CCCCC1)C)-c1cccnc1

InChI:

InChI=1/C19H23N5/c1-13-14(2)24(16-9-6-10-20-11-16)19-17(13)18(21-12-22-19)23-15-7-4-3-5-8-15/h6,9-12,15H,3-5,7-8H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9837 kcal/mol

Physical Properties
Molecular Weight: 321.428 g/mol	logS: -4.32715	SlogP: 4.17694	Reactive groups: 0

Topological Properties
Globularity: 0.0500376	Sterimol/B1: 2.17939	Sterimol/B2: 2.84571	Sterimol/B3: 3.73669
Sterimol/B4: 7.71398	Sterimol/L: 17.6832

Surface and Volume Properties
Accessible surface: 585.051	Positive charged surface: 437.646	Negative charged surface: 141.599	Volume: 327.25
Hydrophobic surface: 512.504	Hydrophilic surface: 72.547

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.