MMsINC Database Search


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MMsINC code: MMs01273918

Type: Neutral
Formula: C₂₃H₂₇N₄O₃+

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)CC1=Nc2c(cccc2)C(=O)N1CC(=O)C

InChI:

InChI=1/C23H26N4O3/c1-17(28)15-27-22(24-19-8-4-3-7-18(19)23(27)29)16-25-11-13-26(14-12-25)20-9-5-6-10-21(20)30-2/h3-10H,11-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.138 kcal/mol

Physical Properties
Molecular Weight: 407.494 g/mol	logS: -4.21864	SlogP: 1.1751	Reactive groups: 1

Topological Properties
Globularity: 0.0915642	Sterimol/B1: 2.37368	Sterimol/B2: 2.51031	Sterimol/B3: 5.65835
Sterimol/B4: 10.4752	Sterimol/L: 17.6841

Surface and Volume Properties
Accessible surface: 686.221	Positive charged surface: 486.381	Negative charged surface: 199.839	Volume: 404.625
Hydrophobic surface: 598.943	Hydrophilic surface: 87.278

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01273919
ENAMINE-ZINC02648754