MMsINC Database Search


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MMsINC code: MMs01778131

Type: Neutral
Formula: C₁₁H₁₅N₂O+

SMILES:

O=C(C[N+]=1CCn2c(ccc2)C=1C)C

InChI:

InChI=1/C11H15N2O/c1-9(14)8-13-7-6-12-5-3-4-11(12)10(13)2/h3-5H,6-8H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5989 kcal/mol

Physical Properties
Molecular Weight: 191.254 g/mol	logS: -0.63924	SlogP: 1.1786	Reactive groups: 1

Topological Properties
Globularity: 0.0757599	Sterimol/B1: 2.09749	Sterimol/B2: 2.90845	Sterimol/B3: 3.33175
Sterimol/B4: 6.60588	Sterimol/L: 12.6596

Surface and Volume Properties
Accessible surface: 403.581	Positive charged surface: 270.327	Negative charged surface: 133.254	Volume: 198.75
Hydrophobic surface: 345.483	Hydrophilic surface: 58.098

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.