MMsINC Database Search


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

MMsINC code: MMs00722922

Type: Neutral
Formula: C₁₄H₂₁N₃O₄

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NCCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8525 kcal/mol

Physical Properties
Molecular Weight: 295.339 g/mol	logS: -2.92393	SlogP: 1.675	Reactive groups: 0

Topological Properties
Globularity: 0.0363568	Sterimol/B1: 2.33903	Sterimol/B2: 2.36181	Sterimol/B3: 4.79087
Sterimol/B4: 7.10588	Sterimol/L: 16.854

Surface and Volume Properties
Accessible surface: 561.133	Positive charged surface: 372.866	Negative charged surface: 188.267	Volume: 283.25
Hydrophobic surface: 392.522	Hydrophilic surface: 168.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs00722923
CHEMBRIDGE-ZINC02836488