MMsINC Database Search


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MMsINC code: MMs02392586

Type: Neutral
Formula: C₁₅H₁₄NO+

SMILES:

O=C1c2c(CCC1[n+]1ccccc1)cccc2

InChI:

InChI=1/C15H14NO/c17-15-13-7-3-2-6-12(13)8-9-14(15)16-10-4-1-5-11-16/h1-7,10-11,14H,8-9H2/q+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.761 kcal/mol

Physical Properties
Molecular Weight: 224.283 g/mol	logS: -2.48125	SlogP: 2.43977	Reactive groups: 0

Topological Properties
Globularity: 0.0954928	Sterimol/B1: 3.39711	Sterimol/B2: 3.67207	Sterimol/B3: 3.89409
Sterimol/B4: 4.51139	Sterimol/L: 14.1147

Surface and Volume Properties
Accessible surface: 436.377	Positive charged surface: 272.407	Negative charged surface: 163.97	Volume: 229
Hydrophobic surface: 388.687	Hydrophilic surface: 47.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.