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MMsINC code: MMs01719681

Type: Neutral
Formula: C₂₀H₂₁N₅

SMILES:

n1n(cc(\C=N\N2CCCCC2)c1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C20H21N5/c1-3-9-19(10-4-1)25-16-18(15-22-24-12-5-2-6-13-24)20(23-25)17-8-7-11-21-14-17/h1,3-4,7-11,14-16H,2,5-6,12-13H2/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.574 kcal/mol

Physical Properties
Molecular Weight: 331.423 g/mol	logS: -3.30373	SlogP: 3.7541	Reactive groups: 0

Topological Properties
Globularity: 0.0323463	Sterimol/B1: 3.05486	Sterimol/B2: 3.24778	Sterimol/B3: 4.06428
Sterimol/B4: 7.74063	Sterimol/L: 17.1486

Surface and Volume Properties
Accessible surface: 601.436	Positive charged surface: 411.161	Negative charged surface: 190.275	Volume: 336
Hydrophobic surface: 537.35	Hydrophilic surface: 64.086

Pharmacophoric Properties
Hydrogen bond donors: 0	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.