MMsINC Database Search


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MMsINC code: MMs01729975

Type: Ionized
Formula: C₁₄H₂₀N₃O₅+

SMILES:

O(C)c1cc(C(=O)N2CC[NH+](CC2)C)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C14H19N3O5/c1-15-4-6-16(7-5-15)14(18)10-8-12(21-2)13(22-3)9-11(10)17(19)20/h8-9H,4-7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0483 kcal/mol

Physical Properties
Molecular Weight: 310.33 g/mol	logS: -2.33835	SlogP: -0.4175	Reactive groups: 0

Topological Properties
Globularity: 0.119625	Sterimol/B1: 2.66817	Sterimol/B2: 4.16414	Sterimol/B3: 5.68082
Sterimol/B4: 6.1481	Sterimol/L: 15.1975

Surface and Volume Properties
Accessible surface: 539.843	Positive charged surface: 425.56	Negative charged surface: 114.283	Volume: 286.625
Hydrophobic surface: 388.754	Hydrophilic surface: 151.089

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01729974
IBS-ZINC00102318