MMsINC Database Search


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MMsINC code: MMs02427929

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(\C=C/c1ccc(N(CC)CC)cc1)c1ccccc1

InChI:

InChI=1/C19H21NO/c1-3-20(4-2)18-13-10-16(11-14-18)12-15-19(21)17-8-6-5-7-9-17/h5-15H,3-4H2,1-2H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.359 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.54534	SlogP: 4.4289	Reactive groups: 1

Topological Properties
Globularity: 0.0371243	Sterimol/B1: 3.03975	Sterimol/B2: 3.2014	Sterimol/B3: 4.28538
Sterimol/B4: 6.16623	Sterimol/L: 16.5443

Surface and Volume Properties
Accessible surface: 550.669	Positive charged surface: 342.07	Negative charged surface: 208.599	Volume: 298.25
Hydrophobic surface: 478.796	Hydrophilic surface: 71.873

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.