MMsINC Database Search


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MMsINC code: MMs02903096

Type: Neutral
Formula: C₁₃H₁₉N₂O+

SMILES:

Oc1cc2c([nH]cc2CC[N+](C)(C)C)cc1

InChI:

InChI=1/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8364 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -1.11537	SlogP: 2.12217	Reactive groups: 0

Topological Properties
Globularity: 0.0859446	Sterimol/B1: 2.39759	Sterimol/B2: 3.30115	Sterimol/B3: 4.21934
Sterimol/B4: 6.12754	Sterimol/L: 12.8874

Surface and Volume Properties
Accessible surface: 447.202	Positive charged surface: 342.72	Negative charged surface: 99.4978	Volume: 231.375
Hydrophobic surface: 294.751	Hydrophilic surface: 152.451

Pharmacophoric Properties
Hydrogen bond donors: 2	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.