MMsINC Database Search


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MMsINC code: MMs00432739

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

OC(Cc1cc([N+](=O)[O-])ccc1)CN1CCCCC1

InChI:

InChI=1/C14H20N2O3/c17-14(11-15-7-2-1-3-8-15)10-12-5-4-6-13(9-12)16(18)19/h4-6,9,14,17H,1-3,7-8,10-11H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6789 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.65964	SlogP: 1.98407	Reactive groups: 0

Topological Properties
Globularity: 0.0875477	Sterimol/B1: 2.52168	Sterimol/B2: 3.56798	Sterimol/B3: 3.75591
Sterimol/B4: 6.24069	Sterimol/L: 15.3729

Surface and Volume Properties
Accessible surface: 506.17	Positive charged surface: 322.951	Negative charged surface: 183.219	Volume: 260.25
Hydrophobic surface: 391.104	Hydrophilic surface: 115.066

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

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

MMs00432740
ASINEX-ZINC05003269