MMsINC Database Search


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MMsINC code: MMs02233003

Type: Neutral
Formula: C₁₄H₁₇N₂O+

SMILES:

O=C(N(C)C)c1c2[n+](C)c(ccc2ccc1)C

InChI:

InChI=1/C14H17N2O/c1-10-8-9-11-6-5-7-12(13(11)16(10)4)14(17)15(2)3/h5-9H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.961 kcal/mol

Physical Properties
Molecular Weight: 229.303 g/mol	logS: -2.19657	SlogP: 2.03372	Reactive groups: 0

Topological Properties
Globularity: 0.126418	Sterimol/B1: 1.9743	Sterimol/B2: 3.48237	Sterimol/B3: 3.81262
Sterimol/B4: 8.54259	Sterimol/L: 11.6539

Surface and Volume Properties
Accessible surface: 435.597	Positive charged surface: 309.25	Negative charged surface: 120.906	Volume: 233.375
Hydrophobic surface: 392.045	Hydrophilic surface: 43.552

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.