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MMsINC code: MMs01439446

Type: Neutral
Formula: C₂₂H₂₅N₄O₃+

SMILES:

O=C1N(NC(=O)c2c1cccc2)CC(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H24N4O3/c27-20(15-26-22(29)19-9-5-4-8-18(19)21(28)24-26)23-17-10-12-25(13-11-17)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,23,27)(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5502 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -4.19826	SlogP: 0.4173	Reactive groups: 0

Topological Properties
Globularity: 0.0693533	Sterimol/B1: 3.03805	Sterimol/B2: 3.49282	Sterimol/B3: 4.17592
Sterimol/B4: 8.12035	Sterimol/L: 16.8699

Surface and Volume Properties
Accessible surface: 670.886	Positive charged surface: 434.214	Negative charged surface: 236.672	Volume: 381.625
Hydrophobic surface: 517.395	Hydrophilic surface: 153.491

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01439447
ENAMINE-ZINC03434143