MMsINC Database Search


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MMsINC code: MMs02212649

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(C(c1ccccc1)c1ccccc1)CC[N+]([O-])(C)C

InChI:

InChI=1/C17H21NO2/c1-18(2,19)13-14-20-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6215 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.50016	SlogP: 3.4623	Reactive groups: 0

Topological Properties
Globularity: 0.200664	Sterimol/B1: 2.46633	Sterimol/B2: 5.19239	Sterimol/B3: 5.72486
Sterimol/B4: 5.80091	Sterimol/L: 12.5866

Surface and Volume Properties
Accessible surface: 527.695	Positive charged surface: 365.366	Negative charged surface: 162.329	Volume: 286.25
Hydrophobic surface: 512.244	Hydrophilic surface: 15.451

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.