MMsINC Database Search


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MMsINC code: MMs00821290

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O=[N+]([O-])c1ccccc1\C=C\CN1CCCCC1C

InChI:

InChI=1/C15H20N2O2/c1-13-7-4-5-11-16(13)12-6-9-14-8-2-3-10-15(14)17(18)19/h2-3,6,8-10,13H,4-5,7,11-12H2,1H3/b9-6+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5673 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -3.63374	SlogP: 3.4824	Reactive groups: 0

Topological Properties
Globularity: 0.129761	Sterimol/B1: 2.35087	Sterimol/B2: 2.54887	Sterimol/B3: 5.63133
Sterimol/B4: 5.76591	Sterimol/L: 14.4764

Surface and Volume Properties
Accessible surface: 501.056	Positive charged surface: 305.803	Negative charged surface: 195.253	Volume: 263.75
Hydrophobic surface: 396.214	Hydrophilic surface: 104.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00821291
CHEMBRIDGE-ZINC04989156