MMsINC Database Search


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MMsINC code: MMs00396031

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CNC1CCCCC1C

InChI:

InChI=1/C14H20N2O2/c1-11-5-2-3-8-14(11)15-10-12-6-4-7-13(9-12)16(17)18/h4,6-7,9,11,14-15H,2-3,5,8,10H2,1H3/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6144 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -3.58852	SlogP: 3.5295	Reactive groups: 0

Topological Properties
Globularity: 0.0935478	Sterimol/B1: 1.9964	Sterimol/B2: 3.53901	Sterimol/B3: 4.91763
Sterimol/B4: 5.12179	Sterimol/L: 15.0522

Surface and Volume Properties
Accessible surface: 482.892	Positive charged surface: 292.97	Negative charged surface: 189.921	Volume: 250.625
Hydrophobic surface: 371.267	Hydrophilic surface: 111.625

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

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

MMs00396032
ASINEX-ZINC04891693