MMsINC Database Search


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MMsINC code: MMs03905934

Type: Neutral
Formula: C₁₇H₁₉N₂O+

SMILES:

OC(C)c1[n+](c2c([nH]1)cccc2)CCc1ccccc1

InChI:

InChI=1/C17H18N2O/c1-13(20)17-18-15-9-5-6-10-16(15)19(17)12-11-14-7-3-2-4-8-14/h2-10,13,20H,11-12H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0588 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -3.43362	SlogP: 3.11327	Reactive groups: 0

Topological Properties
Globularity: 0.0555164	Sterimol/B1: 2.28472	Sterimol/B2: 2.46852	Sterimol/B3: 4.15792
Sterimol/B4: 8.95732	Sterimol/L: 14.594

Surface and Volume Properties
Accessible surface: 518.9	Positive charged surface: 310.417	Negative charged surface: 208.483	Volume: 277.25
Hydrophobic surface: 415.492	Hydrophilic surface: 103.408

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.