MMsINC Database Search


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MMsINC code: MMs00791307

Type: Neutral
Formula: C₁₅H₂₂N₄O₄

SMILES:

O1CCN(CC1)CC(=O)NCCCNc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H22N4O4/c20-15(12-18-8-10-23-11-9-18)17-7-1-6-16-13-2-4-14(5-3-13)19(21)22/h2-5,16H,1,6-12H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2198 kcal/mol

Physical Properties
Molecular Weight: 322.365 g/mol	logS: -2.53528	SlogP: 0.8452	Reactive groups: 0

Topological Properties
Globularity: 0.0155739	Sterimol/B1: 2.53168	Sterimol/B2: 2.96244	Sterimol/B3: 3.38895
Sterimol/B4: 5.4006	Sterimol/L: 21.3306

Surface and Volume Properties
Accessible surface: 603.822	Positive charged surface: 421.896	Negative charged surface: 181.926	Volume: 304
Hydrophobic surface: 444.624	Hydrophilic surface: 159.198

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs00791308
CHEMBRIDGE-ZINC04819293