MMsINC Database Search


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MMsINC code: MMs02395448

Type: Neutral
Formula: C₁₉H₁₅N

SMILES:

n1ccccc1/C(=C\c1ccccc1)/c1ccccc1

InChI:

InChI=1/C19H15N/c1-3-9-16(10-4-1)15-18(17-11-5-2-6-12-17)19-13-7-8-14-20-19/h1-15H/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4557 kcal/mol

Physical Properties
Molecular Weight: 257.336 g/mol	logS: -4.30443	SlogP: 4.48779	Reactive groups: 0

Topological Properties
Globularity: 0.134594	Sterimol/B1: 3.13668	Sterimol/B2: 3.44514	Sterimol/B3: 3.88271
Sterimol/B4: 7.05412	Sterimol/L: 14.3277

Surface and Volume Properties
Accessible surface: 500.799	Positive charged surface: 294.976	Negative charged surface: 205.823	Volume: 275.25
Hydrophobic surface: 495.342	Hydrophilic surface: 5.457

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