MMsINC Database Search


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MMsINC code: MMs01150256

Type: Ionized
Formula: C₂₀H₂₉N₄O₃+

SMILES:

o1nc(nc1C1N(CCCC1)C(=O)CCCCC[NH3+])-c1ccc(OC)cc1

InChI:

InChI=1/C20H28N4O3/c1-26-16-11-9-15(10-12-16)19-22-20(27-23-19)17-7-4-6-14-24(17)18(25)8-3-2-5-13-21/h9-12,17H,2-8,13-14,21H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1114 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -4.1826	SlogP: 2.6966	Reactive groups: 0

Topological Properties
Globularity: 0.0428139	Sterimol/B1: 2.65812	Sterimol/B2: 2.84513	Sterimol/B3: 4.52368
Sterimol/B4: 9.10321	Sterimol/L: 21.9393

Surface and Volume Properties
Accessible surface: 699.703	Positive charged surface: 540.718	Negative charged surface: 158.985	Volume: 375.125
Hydrophobic surface: 545.652	Hydrophilic surface: 154.051

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01150255
COMGENEX-ZINC04589866