MMsINC Database Search


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MMsINC code: MMs02302403

Type: Neutral
Formula: C₁₂H₁₄NO+

SMILES:

OC(C[n+]1c2c(cccc2)ccc1)C

InChI:

InChI=1/C12H14NO/c1-10(14)9-13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10,14H,9H2,1H3/q+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3083 kcal/mol

Physical Properties
Molecular Weight: 188.25 g/mol	logS: -1.96771	SlogP: 1.7745	Reactive groups: 0

Topological Properties
Globularity: 0.0885619	Sterimol/B1: 3.02545	Sterimol/B2: 3.22029	Sterimol/B3: 4.06418
Sterimol/B4: 5.98008	Sterimol/L: 11.3113

Surface and Volume Properties
Accessible surface: 396.895	Positive charged surface: 257.844	Negative charged surface: 133.565	Volume: 195
Hydrophobic surface: 312.616	Hydrophilic surface: 84.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.