MMsINC Database Search


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MMsINC code: MMs02263412

Type: Neutral
Formula: C₁₉H₁₉NO

SMILES:

O=C1CCCCC1N=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H19NO/c21-18-14-8-7-13-17(18)20-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0779 kcal/mol

Physical Properties
Molecular Weight: 277.367 g/mol	logS: -4.51988	SlogP: 4.0357	Reactive groups: 0

Topological Properties
Globularity: 0.115754	Sterimol/B1: 2.55055	Sterimol/B2: 3.39546	Sterimol/B3: 3.60965
Sterimol/B4: 9.15605	Sterimol/L: 14.2523

Surface and Volume Properties
Accessible surface: 520.256	Positive charged surface: 311.203	Negative charged surface: 209.053	Volume: 288.625
Hydrophobic surface: 479.846	Hydrophilic surface: 40.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.