MMsINC Database Search


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MMsINC code: MMs02250239

Type: Neutral
Formula: C₁₄H₁₂NO+

SMILES:

Oc1cc2c(cc1)c(c1[n+](c2)cccc1)C

InChI:

InChI=1/C14H11NO/c1-10-13-6-5-12(16)8-11(13)9-15-7-3-2-4-14(10)15/h2-9H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.787 kcal/mol

Physical Properties
Molecular Weight: 210.256 g/mol	logS: -3.10646	SlogP: 2.59252	Reactive groups: 0

Topological Properties
Globularity: 0.0104122	Sterimol/B1: 1.969	Sterimol/B2: 2.14213	Sterimol/B3: 2.50587
Sterimol/B4: 7.03858	Sterimol/L: 12.7552

Surface and Volume Properties
Accessible surface: 407.035	Positive charged surface: 253.1	Negative charged surface: 143.314	Volume: 209.125
Hydrophobic surface: 316.207	Hydrophilic surface: 90.828

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.