MMsINC Database Search


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MMsINC code: MMs01740998

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

[nH]1c2c(ncnc2N2CCN(CC2)c2ccccc2)c2c1cccc2

InChI:

InChI=1/C20H19N5/c1-2-6-15(7-3-1)24-10-12-25(13-11-24)20-19-18(21-14-22-20)16-8-4-5-9-17(16)23-19/h1-9,14,23H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.091 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -4.50238	SlogP: 3.4377	Reactive groups: 0

Topological Properties
Globularity: 0.032632	Sterimol/B1: 2.98952	Sterimol/B2: 3.43865	Sterimol/B3: 3.52543
Sterimol/B4: 6.96019	Sterimol/L: 18.2133

Surface and Volume Properties
Accessible surface: 579.448	Positive charged surface: 377.206	Negative charged surface: 196.896	Volume: 320
Hydrophobic surface: 476.124	Hydrophilic surface: 103.324

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