MMsINC Database Search


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MMsINC code: MMs01084481

Type: Neutral
Formula: C₁₇H₂₀NO₂+

SMILES:

O1[N+](CCC1O)(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C17H20NO2/c19-17-11-12-18(20-17,13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,17,19H,11-14H2/q+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4417 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -3.17721	SlogP: 3.3901	Reactive groups: 1

Topological Properties
Globularity: 0.267165	Sterimol/B1: 2.63899	Sterimol/B2: 3.30771	Sterimol/B3: 4.79216
Sterimol/B4: 6.49548	Sterimol/L: 13.0794

Surface and Volume Properties
Accessible surface: 494.042	Positive charged surface: 320.732	Negative charged surface: 173.31	Volume: 277
Hydrophobic surface: 426.921	Hydrophilic surface: 67.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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: no related molecules available.