MMsINC Database Search


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MMsINC code: MMs02361795

Type: Neutral
Formula: C₁₅H₁₅N₂O+

SMILES:

O=C(Nc1ccccc1)\C=C\c1[n+](cccc1)C

InChI:

InChI=1/C15H14N2O/c1-17-12-6-5-9-14(17)10-11-15(18)16-13-7-3-2-4-8-13/h2-12H,1H3/p+1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2975 kcal/mol

Physical Properties
Molecular Weight: 239.298 g/mol	logS: -2.62509	SlogP: 2.5222	Reactive groups: 0

Topological Properties
Globularity: 0.0174573	Sterimol/B1: 2.04804	Sterimol/B2: 2.26018	Sterimol/B3: 3.19339
Sterimol/B4: 6.56563	Sterimol/L: 16.3533

Surface and Volume Properties
Accessible surface: 488.031	Positive charged surface: 305.746	Negative charged surface: 182.285	Volume: 246.75
Hydrophobic surface: 399.315	Hydrophilic surface: 88.716

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.