MMsINC Database Search


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MMsINC code: MMs01331160

Type: Neutral
Formula: C₁₇H₁₇N₂O+

SMILES:

O=C(C[n+]1c2c(n(C)c1C)cccc2)c1ccccc1

InChI:

InChI=1/C17H17N2O/c1-13-18(2)15-10-6-7-11-16(15)19(13)12-17(20)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5667 kcal/mol

Physical Properties
Molecular Weight: 265.336 g/mol	logS: -3.65975	SlogP: 3.28272	Reactive groups: 0

Topological Properties
Globularity: 0.0882059	Sterimol/B1: 2.19014	Sterimol/B2: 3.16397	Sterimol/B3: 4.25116
Sterimol/B4: 8.32262	Sterimol/L: 14.6458

Surface and Volume Properties
Accessible surface: 507.578	Positive charged surface: 314.411	Negative charged surface: 193.167	Volume: 272.5
Hydrophobic surface: 445.448	Hydrophilic surface: 62.13

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