MMsINC Database Search


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MMsINC code: MMs02862898

Type: Ionized
Formula: C₂₀H₂₈N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC[NH+](CC)CC)C(O)c1ccccc1)C

InChI:

InChI=1/C20H27N5O3/c1-5-24(6-2)12-13-25-15-17(22(3)20(28)23(4)19(15)27)21-18(25)16(26)14-10-8-7-9-11-14/h7-11,16,26H,5-6,12-13H2,1-4H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.75406 kcal/mol

Physical Properties
Molecular Weight: 386.476 g/mol	logS: -2.58699	SlogP: 0.8932	Reactive groups: 0

Topological Properties
Globularity: 0.238609	Sterimol/B1: 2.51766	Sterimol/B2: 4.72084	Sterimol/B3: 6.14524
Sterimol/B4: 8.0321	Sterimol/L: 14.1016

Surface and Volume Properties
Accessible surface: 609.604	Positive charged surface: 467.308	Negative charged surface: 142.296	Volume: 381.125
Hydrophobic surface: 466.297	Hydrophilic surface: 143.307

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02862897
PUBCHEM-ZINC02040843