MMsINC Database Search


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MMsINC code: MMs03620144

Type: Neutral
Formula: C₁₉H₁₉N₂O+

SMILES:

Oc1c2nccc(c2ccc1)\C=C\c1[n+](cc(cc1)CC)C

InChI:

InChI=1/C19H18N2O/c1-3-14-7-9-16(21(2)13-14)10-8-15-11-12-20-19-17(15)5-4-6-18(19)22/h4-13H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.563 kcal/mol

Physical Properties
Molecular Weight: 291.374 g/mol	logS: -3.29884	SlogP: 3.85687	Reactive groups: 0

Topological Properties
Globularity: 0.0190077	Sterimol/B1: 2.08918	Sterimol/B2: 3.6106	Sterimol/B3: 3.75326
Sterimol/B4: 6.2504	Sterimol/L: 17.3521

Surface and Volume Properties
Accessible surface: 553.262	Positive charged surface: 369.412	Negative charged surface: 178.681	Volume: 298.5
Hydrophobic surface: 423.688	Hydrophilic surface: 129.574

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