MMsINC Database Search


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MMsINC code: MMs03083602

Type: Neutral
Formula: C₁₅H₂₂N₄O₃

SMILES:

O=C(NCCCNc1ccc([N+](=O)[O-])cc1)CN1CCCC1

InChI:

InChI=1/C15H22N4O3/c20-15(12-18-10-1-2-11-18)17-9-3-8-16-13-4-6-14(7-5-13)19(21)22/h4-7,16H,1-3,8-12H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0487 kcal/mol

Physical Properties
Molecular Weight: 306.366 g/mol	logS: -2.79618	SlogP: 1.6088	Reactive groups: 0

Topological Properties
Globularity: 0.0152645	Sterimol/B1: 2.52927	Sterimol/B2: 2.80628	Sterimol/B3: 3.40171
Sterimol/B4: 5.35261	Sterimol/L: 21.1766

Surface and Volume Properties
Accessible surface: 596.548	Positive charged surface: 402.5	Negative charged surface: 194.048	Volume: 295.875
Hydrophobic surface: 446.295	Hydrophilic surface: 150.253

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs03083603
PUBCHEM-ZINC03894211