MMsINC Database Search


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MMsINC code: MMs03251459

Type: Neutral
Formula: C₁₃H₁₆NO+

SMILES:

o1cccc1C[n+]1c(cc(cc1C)C)C

InChI:

InChI=1/C13H16NO/c1-10-7-11(2)14(12(3)8-10)9-13-5-4-6-15-13/h4-8H,9H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.482 kcal/mol

Physical Properties
Molecular Weight: 202.277 g/mol	logS: -2.61653	SlogP: 2.80706	Reactive groups: 0

Topological Properties
Globularity: 0.183079	Sterimol/B1: 2.57082	Sterimol/B2: 4.50104	Sterimol/B3: 4.66855
Sterimol/B4: 4.75101	Sterimol/L: 11.8647

Surface and Volume Properties
Accessible surface: 422.596	Positive charged surface: 252.869	Negative charged surface: 169.727	Volume: 215.5
Hydrophobic surface: 401.928	Hydrophilic surface: 20.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.