MMsINC Database Search


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MMsINC code: MMs02236233

Type: Neutral
Formula: C₁₃H₁₅N₂O+

SMILES:

O=C(Nc1c2cc([n+](cc2ccc1)C)C)C

InChI:

InChI=1/C13H14N2O/c1-9-7-12-11(8-15(9)3)5-4-6-13(12)14-10(2)16/h4-8H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0351 kcal/mol

Physical Properties
Molecular Weight: 215.276 g/mol	logS: -2.39708	SlogP: 2.29032	Reactive groups: 0

Topological Properties
Globularity: 0.0240322	Sterimol/B1: 2.16154	Sterimol/B2: 2.41652	Sterimol/B3: 2.71754
Sterimol/B4: 7.78987	Sterimol/L: 13.0148

Surface and Volume Properties
Accessible surface: 433.039	Positive charged surface: 294.733	Negative charged surface: 127.749	Volume: 218.75
Hydrophobic surface: 346.921	Hydrophilic surface: 86.118

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.