MMsINC Database Search


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MMsINC code: MMs01530373

Type: Neutral
Formula: C₁₈H₁₅N

SMILES:

n1c2c(ccc1\C=C\c1cc(ccc1)C)cccc2

InChI:

InChI=1/C18H15N/c1-14-5-4-6-15(13-14)9-11-17-12-10-16-7-2-3-8-18(16)19-17/h2-13H,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3366 kcal/mol

Physical Properties
Molecular Weight: 245.325 g/mol	logS: -4.84754	SlogP: 4.71362	Reactive groups: 0

Topological Properties
Globularity: 0.00266545	Sterimol/B1: 2.10484	Sterimol/B2: 2.51231	Sterimol/B3: 2.70455
Sterimol/B4: 6.36162	Sterimol/L: 16.3963

Surface and Volume Properties
Accessible surface: 505.993	Positive charged surface: 271.051	Negative charged surface: 229.631	Volume: 264.125
Hydrophobic surface: 486.345	Hydrophilic surface: 19.648

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.