MMsINC Database Search


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MMsINC code: MMs02413437

Type: Neutral
Formula: C₁₉H₁₉N₂O+

SMILES:

Oc1c2ncccc2c(cc1)\C=C/c1[n+](cc(cc1)CC)C

InChI:

InChI=1/C19H18N2O/c1-3-14-6-9-16(21(2)13-14)10-7-15-8-11-18(22)19-17(15)5-4-12-20-19/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)=120.506 kcal/mol

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

Topological Properties
Globularity: 0.153231	Sterimol/B1: 3.06321	Sterimol/B2: 4.72682	Sterimol/B3: 4.91056
Sterimol/B4: 5.58663	Sterimol/L: 14.9083

Surface and Volume Properties
Accessible surface: 525.449	Positive charged surface: 372.243	Negative charged surface: 150.613	Volume: 297
Hydrophobic surface: 409.767	Hydrophilic surface: 115.682

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.