MMsINC Database Search


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MMsINC code: MMs02297789

Type: Neutral
Formula: C₁₈H₁₇N₂O+

SMILES:

O(C)c1c2Cc3n([n+](C)c(c3)-c3ccccc3)-c2ccc1

InChI:

InChI=1/C18H17N2O/c1-19-17(13-7-4-3-5-8-13)12-14-11-15-16(20(14)19)9-6-10-18(15)21-2/h3-10,12H,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.782 kcal/mol

Physical Properties
Molecular Weight: 277.347 g/mol	logS: -4.16432	SlogP: 3.24077	Reactive groups: 0

Topological Properties
Globularity: 0.0122653	Sterimol/B1: 2.26136	Sterimol/B2: 2.53779	Sterimol/B3: 2.75848
Sterimol/B4: 6.09549	Sterimol/L: 16.8175

Surface and Volume Properties
Accessible surface: 513.819	Positive charged surface: 343.247	Negative charged surface: 170.571	Volume: 278.375
Hydrophobic surface: 475.363	Hydrophilic surface: 38.456

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.