MMsINC Database Search


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MMsINC code: MMs00600870

Type: Neutral
Formula: C₁₆H₁₅N₂O+

SMILES:

o1c(cnc1-c1cc[n+](cc1)CC)-c1ccccc1

InChI:

InChI=1/C16H15N2O/c1-2-18-10-8-14(9-11-18)16-17-12-15(19-16)13-6-4-3-5-7-13/h3-12H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4401 kcal/mol

Physical Properties
Molecular Weight: 251.309 g/mol	logS: -4.21894	SlogP: 3.5824	Reactive groups: 0

Topological Properties
Globularity: 0.0143773	Sterimol/B1: 2.05509	Sterimol/B2: 3.46238	Sterimol/B3: 3.78495
Sterimol/B4: 4.87733	Sterimol/L: 17.2071

Surface and Volume Properties
Accessible surface: 504.582	Positive charged surface: 345.404	Negative charged surface: 159.178	Volume: 257.75
Hydrophobic surface: 418.614	Hydrophilic surface: 85.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.