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MMsINC code: MMs00080963

Type: Neutral
Formula: C₂₀H₂₃N₅+2

SMILES:

[nH+]1c2n(c3c1cccc3)C(N1CC[NH+](CC1)C)=C1C(CCC1)=C2C#N

InChI:

InChI=1/C20H21N5/c1-23-9-11-24(12-10-23)20-15-6-4-5-14(15)16(13-21)19-22-17-7-2-3-8-18(17)25(19)20/h2-3,7-8H,4-6,9-12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2322 kcal/mol

Physical Properties
Molecular Weight: 333.439 g/mol	logS: -3.82929	SlogP: 0.928984	Reactive groups: 0

Topological Properties
Globularity: 0.0919216	Sterimol/B1: 3.539	Sterimol/B2: 3.65596	Sterimol/B3: 4.63571
Sterimol/B4: 8.40909	Sterimol/L: 14.784

Surface and Volume Properties
Accessible surface: 570.238	Positive charged surface: 429.216	Negative charged surface: 141.022	Volume: 340.375
Hydrophobic surface: 403.414	Hydrophilic surface: 166.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs00080965
ASINEX-ZINC00135264