MMsINC Database Search


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MMsINC code: MMs03378201

Type: Neutral
Formula: C₉H₁₄NO+

SMILES:

Oc1ccc([N+](C)(C)C)cc1

InChI:

InChI=1/C9H13NO/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0673 kcal/mol

Physical Properties
Molecular Weight: 152.217 g/mol	logS: -0.81996	SlogP: 1.5889	Reactive groups: 0

Topological Properties
Globularity: 0.160928	Sterimol/B1: 2.38944	Sterimol/B2: 2.92876	Sterimol/B3: 4.31497
Sterimol/B4: 4.7563	Sterimol/L: 10.4098

Surface and Volume Properties
Accessible surface: 347.751	Positive charged surface: 273.235	Negative charged surface: 74.5155	Volume: 164.125
Hydrophobic surface: 243.448	Hydrophilic surface: 104.303

Pharmacophoric Properties
Hydrogen bond donors: 1	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.