MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00722923

Type: Ionized
Formula: C₁₄H₂₂N₃O₄+

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C14H21N3O4/c1-4-16(5-2)9-8-15-14(18)11-6-7-13(21-3)12(10-11)17(19)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5087 kcal/mol

Physical Properties
Molecular Weight: 296.347 g/mol	logS: -2.89954	SlogP: 0.2579	Reactive groups: 0

Topological Properties
Globularity: 0.118252	Sterimol/B1: 2.53242	Sterimol/B2: 4.70855	Sterimol/B3: 4.82414
Sterimol/B4: 5.96958	Sterimol/L: 15.4472

Surface and Volume Properties
Accessible surface: 547.5	Positive charged surface: 382.195	Negative charged surface: 165.305	Volume: 290.5
Hydrophobic surface: 384.08	Hydrophilic surface: 163.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00722922
CHEMBRIDGE-ZINC02836488