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MMsINC code: MMs01512351

Type: Neutral
Formula: C₂₀H₂₅N₄O₃+

SMILES:

Oc1ccccc1N1CC[NH+](CC1)CC(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H24N4O3/c1-15(25)21-16-6-8-17(9-7-16)22-20(27)14-23-10-12-24(13-11-23)18-4-2-3-5-19(18)26/h2-9,26H,10-14H2,1H3,(H,21,25)(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.031 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -3.17856	SlogP: 0.6942	Reactive groups: 0

Topological Properties
Globularity: 0.0427253	Sterimol/B1: 2.37591	Sterimol/B2: 3.71872	Sterimol/B3: 4.16985
Sterimol/B4: 5.99225	Sterimol/L: 21.8525

Surface and Volume Properties
Accessible surface: 664.383	Positive charged surface: 442.722	Negative charged surface: 221.661	Volume: 365.375
Hydrophobic surface: 513.586	Hydrophilic surface: 150.797

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

MMs01512352
ENAMINE-ZINC03567650