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MMsINC code: MMs01177090

Type: Neutral
Formula: C₂₀H₂₁N₄O₃+

SMILES:

O1c2c(OCC1CN(C(=O)c1ccncc1)Cc1[nH+]ccn1C)cccc2

InChI:

InChI=1/C20H20N4O3/c1-23-11-10-22-19(23)13-24(20(25)15-6-8-21-9-7-15)12-16-14-26-17-4-2-3-5-18(17)27-16/h2-11,16H,12-14H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2929 kcal/mol

Physical Properties
Molecular Weight: 365.413 g/mol	logS: -2.28438	SlogP: 2.3422	Reactive groups: 0

Topological Properties
Globularity: 0.11515	Sterimol/B1: 2.9092	Sterimol/B2: 4.88133	Sterimol/B3: 5.08902
Sterimol/B4: 7.38229	Sterimol/L: 15.0595

Surface and Volume Properties
Accessible surface: 603.985	Positive charged surface: 463.071	Negative charged surface: 140.914	Volume: 350.75
Hydrophobic surface: 450.664	Hydrophilic surface: 153.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01177091
COMGENEX-ZINC06663943