MMsINC Database Search


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MMsINC code: MMs02343832

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1c(nc2n(ncc2c1NCc1ccccc1)-c1ccccc1)CC

InChI:

InChI=1/C20H19N5/c1-2-18-23-19(21-13-15-9-5-3-6-10-15)17-14-22-25(20(17)24-18)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3,(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1281 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -5.12251	SlogP: 4.25637	Reactive groups: 0

Topological Properties
Globularity: 0.0545245	Sterimol/B1: 2.55452	Sterimol/B2: 2.66607	Sterimol/B3: 4.67215
Sterimol/B4: 8.40918	Sterimol/L: 18.5182

Surface and Volume Properties
Accessible surface: 620.169	Positive charged surface: 389.493	Negative charged surface: 225.231	Volume: 331.5
Hydrophobic surface: 551.708	Hydrophilic surface: 68.461

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.