MMsINC Database Search


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MMsINC code: MMs01171331

Type: Neutral
Formula: C₂₄H₂₉N₄O₃+

SMILES:

O(C)c1cc(OC)ccc1-c1nn(C)c(c1)C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H28N4O3/c1-26-22(16-21(25-26)20-10-9-19(30-2)15-23(20)31-3)24(29)28-13-11-27(12-14-28)17-18-7-5-4-6-8-18/h4-10,15-16H,11-14,17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8255 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -4.19417	SlogP: 2.2708	Reactive groups: 0

Topological Properties
Globularity: 0.108908	Sterimol/B1: 2.32403	Sterimol/B2: 2.39892	Sterimol/B3: 7.40541
Sterimol/B4: 10.3101	Sterimol/L: 18.4029

Surface and Volume Properties
Accessible surface: 747.932	Positive charged surface: 573.23	Negative charged surface: 174.702	Volume: 424.75
Hydrophobic surface: 664.233	Hydrophilic surface: 83.699

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

MMs01171332
COMGENEX-ZINC04931962