MMsINC Database Search


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MMsINC code: MMs03945779

Type: Neutral
Formula: C₁₇H₁₉N₂O+

SMILES:

OC(c1c2c(ccc1)cccc2)c1[n+](C)c([nH]c1)CC

InChI:

InChI=1/C17H18N2O/c1-3-16-18-11-15(19(16)2)17(20)14-10-6-8-12-7-4-5-9-13(12)14/h4-11,17,20H,3H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5008 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -3.6225	SlogP: 3.09117	Reactive groups: 0

Topological Properties
Globularity: 0.185938	Sterimol/B1: 2.46246	Sterimol/B2: 4.08995	Sterimol/B3: 5.54685
Sterimol/B4: 5.89895	Sterimol/L: 12.6952

Surface and Volume Properties
Accessible surface: 495.537	Positive charged surface: 320.536	Negative charged surface: 164.64	Volume: 274.375
Hydrophobic surface: 365.959	Hydrophilic surface: 129.578

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