MMsINC Database Search


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MMsINC code: MMs03252416

Type: Neutral
Formula: C₁₈H₁₉N

SMILES:

N(=C\c1ccc(cc1)C)/C\C=C\c1ccc(cc1)C

InChI:

InChI=1/C18H19N/c1-15-5-9-17(10-6-15)4-3-13-19-14-18-11-7-16(2)8-12-18/h3-12,14H,13H2,1-2H3/b4-3+,19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9674 kcal/mol

Physical Properties
Molecular Weight: 249.357 g/mol	logS: -4.70732	SlogP: 4.43574	Reactive groups: 0

Topological Properties
Globularity: 0.0493479	Sterimol/B1: 2.46029	Sterimol/B2: 3.19772	Sterimol/B3: 3.84134
Sterimol/B4: 6.28349	Sterimol/L: 18.0021

Surface and Volume Properties
Accessible surface: 558.352	Positive charged surface: 340.536	Negative charged surface: 217.816	Volume: 281.75
Hydrophobic surface: 518.091	Hydrophilic surface: 40.261

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.