MMsINC Database Search


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MMsINC code: MMs03779436

Type: Neutral
Formula: C₁₄H₁₅N₂O+

SMILES:

O(C)c1cc2[nH]c3c(c2cc1)cc[n+](C)c3C

InChI:

InChI=1/C14H14N2O/c1-9-14-12(6-7-16(9)2)11-5-4-10(17-3)8-13(11)15-14/h4-8H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3946 kcal/mol

Physical Properties
Molecular Weight: 227.287 g/mol	logS: -2.49671	SlogP: 2.82182	Reactive groups: 0

Topological Properties
Globularity: 0.0114313	Sterimol/B1: 2.23958	Sterimol/B2: 2.37935	Sterimol/B3: 2.5074
Sterimol/B4: 6.26519	Sterimol/L: 14.9234

Surface and Volume Properties
Accessible surface: 441.824	Positive charged surface: 322.517	Negative charged surface: 108.897	Volume: 229.125
Hydrophobic surface: 371.278	Hydrophilic surface: 70.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.